tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane

C145H193N27O13S5 — CID 159419851

About tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane

tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 159419851) has the molecular formula C145H193N27O13S5 and a molecular weight of 2682.65 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 159419851
• Molecular Formula: C145H193N27O13S5
• Molecular Weight: 2682.65 g/mol
• Exact Mass: 2680.39
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.CC(C)N1CCCC1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.CC(C)N1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.CC(C)N1CCC[C@H]1CO.CS(=O)c1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.S.S.S.S
• InChI: InChI=1S/C36H47N7O3.C34H41N7O2.C32H40N6O.C29H34N6O3S.C8H17NO.C6H6O3.4H2S/c1-25(2)42-18-9-12-28(42)24-45-34-38-31-23-40(32-14-8-11-26-10-6-7-13-29(26)32)19-16-30(31)33(39-34)41-20-21-43(27(22-41)15-17-37)35(44)46-36(3,4)5;1-4-32(42)41-20-19-39(21-26(41)14-16-35)33-29-15-18-38(31-13-7-10-25-9-5-6-12-28(25)31)22-30(29)36-34(37-33)43-23-27-11-8-17-40(27)24(2)3;1-23(2)38-18-7-11-26(38)22-39-32-34-29-21-36(30-13-5-10-25-9-3-4-12-27(25)30)19-15-28(29)31(35-32)37-17-6-8-24(20-37)14-16-33;1-29(2,3)38-28(36)35-17-16-34(18-21(35)12-14-30)26-23-13-15-33(19-24(23)31-27(32-26)39(4)37)25-11-7-9-20-8-5-6-10-22(20)25;1-7(2)9-5-3-4-8(9)6-10;1-3-5(7)9-6(8)4-2;;;;/h6-8,10-11,13-14,25,27-28H,9,12,15-16,18-24H2,1-5H3;4-7,9-10,12-13,24,26-27H,1,8,11,14-15,17-23H2,2-3H3;3-5,9-10,12-13,23-24,26H,6-8,11,14-15,17-22H2,1-2H3;5-11,21H,12-13,15-19H2,1-4H3;7-8,10H,3-6H2,1-2H3;3-4H,1-2H2;4*1H2/t;;;;8-;;;;;/m....0...../s1
• InChIKey: LPPXYRLZBBTJDV-LBBBXUFXSA-N
• XLogP: 21.92
• TPSA: 424.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2682.65
LogP ≤ 5	21.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane (CID 159419851) is tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.CC(C)N1CCCC1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.CC(C)N1CCCC1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.CC(C)N1CCC[C@H]1CO.CS(=O)c1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.S.S.S.S.

What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is LPPXYRLZBBTJDV-LBBBXUFXSA-N. The full InChI is InChI=1S/C36H47N7O3.C34H41N7O2.C32H40N6O.C29H34N6O3S.C8H17NO.C6H6O3.4H2S/c1-25(2)42-18-9-12-28(42)24-45-34-38-31-23-40(32-14-8-11-26-10-6-7-13-29(26)32)19-16-30(31)33(39-34)41-20-21-43(27(22-41)15-17-37)35(44)46-36(3,4)5;1-4-32(42)41-20-19-39(21-26(41)14-16-35)33-29-15-18-38(31-13-7-10-25-9-5-6-12-28(25)31)22-30(29)36-34(37-33)43-23-27-11-8-17-40(27)24(2)3;1-23(2)38-18-7-11-26(38)22-39-32-34-29-21-36(30-13-5-10-25-9-3-4-12-27(25)30)19-15-28(29)31(35-32)37-17-6-8-24(20-37)14-16-33;1-29(2,3)38-28(36)35-17-16-34(18-21(35)12-14-30)26-23-13-15-33(19-24(23)31-27(32-26)39(4)37)25-11-7-9-20-8-5-6-10-22(20)25;1-7(2)9-5-3-4-8(9)6-10;1-3-5(7)9-6(8)4-2;;;;/h6-8,10-11,13-14,25,27-28H,9,12,15-16,18-24H2,1-5H3;4-7,9-10,12-13,24,26-27H,1,8,11,14-15,17-23H2,2-3H3;3-5,9-10,12-13,23-24,26H,6-8,11,14-15,17-22H2,1-2H3;5-11,21H,12-13,15-19H2,1-4H3;7-8,10H,3-6H2,1-2H3;3-4H,1-2H2;4*1H2/t;;;;8-;;;;;/m....0...../s1.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?

tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2682.65 g/mol, XLogP of 21.92, 30 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[1-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-naphthalen-1-yl-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 159419851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).