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

C149H200N28O15S5 — CID 158032689

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

tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 158032689) has the molecular formula C149H200N28O15S5 and a molecular weight of 2783.75 g/mol. Its IUPAC name is tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 158032689
• Molecular Formula: C149H200N28O15S5
• Molecular Weight: 2783.75 g/mol
• Exact Mass: 2781.44
• IUPAC Name: tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.CC(C)N1CCC[C@H]1CO.S.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/2C36H47N7O3.C34H41N7O2.C29H34N6O3S.C8H17NO.C6H6O3.4H2S/c2*1-25(2)42-17-10-13-27(42)24-45-34-38-31-23-40(32-15-9-12-26-11-7-8-14-29(26)32)18-16-30(31)33(39-34)41-19-20-43(28(22-41)21-37-6)35(44)46-36(3,4)5;1-5-32(42)41-19-18-39(21-27(41)20-35-4)33-29-15-17-38(31-14-8-11-25-10-6-7-13-28(25)31)22-30(29)36-34(37-33)43-23-26-12-9-16-40(26)24(2)3;1-29(2,3)38-28(36)35-16-15-34(18-21(35)17-30-4)26-23-13-14-33(19-24(23)31-27(32-26)39(5)37)25-12-8-10-20-9-6-7-11-22(20)25;1-7(2)9-5-3-4-8(9)6-10;1-3-5(7)9-6(8)4-2;;;;/h2*7-9,11-12,14-15,25,27-28H,10,13,16-24H2,1-5H3;5-8,10-11,13-14,24,26-27H,1,9,12,15-23H2,2-3H3;6-12,21H,13-19H2,1-3,5H3;7-8,10H,3-6H2,1-2H3;3-4H,1-2H2;4*1H2/t2*27-,28?;26-,27?;;8-;;;;;/m000.0...../s1
• InChIKey: FHJGFGSJUITZKA-KDEQYOHZSA-N
• XLogP: 22.15
• TPSA: 376.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2783.75
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane (CID 158032689) is tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane.

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

The canonical SMILES for tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.CC(C)N1CCC[C@H]1CO.S.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is FHJGFGSJUITZKA-KDEQYOHZSA-N. The full InChI is InChI=1S/2C36H47N7O3.C34H41N7O2.C29H34N6O3S.C8H17NO.C6H6O3.4H2S/c2*1-25(2)42-17-10-13-27(42)24-45-34-38-31-23-40(32-15-9-12-26-11-7-8-14-29(26)32)18-16-30(31)33(39-34)41-19-20-43(28(22-41)21-37-6)35(44)46-36(3,4)5;1-5-32(42)41-19-18-39(21-27(41)20-35-4)33-29-15-17-38(31-14-8-11-25-10-6-7-13-28(25)31)22-30(29)36-34(37-33)43-23-26-12-9-16-40(26)24(2)3;1-29(2,3)38-28(36)35-16-15-34(18-21(35)17-30-4)26-23-13-14-33(19-24(23)31-27(32-26)39(5)37)25-12-8-10-20-9-6-7-11-22(20)25;1-7(2)9-5-3-4-8(9)6-10;1-3-5(7)9-6(8)4-2;;;;/h2*7-9,11-12,14-15,25,27-28H,10,13,16-24H2,1-5H3;5-8,10-11,13-14,24,26-27H,1,9,12,15-23H2,2-3H3;6-12,21H,13-19H2,1-3,5H3;7-8,10H,3-6H2,1-2H3;3-4H,1-2H2;4*1H2/t2*27-,28?;26-,27?;;8-;;;;;/m000.0...../s1.

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

tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2783.75 g/mol, XLogP of 22.15, 30 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(isocyanomethyl)-4-(2-methylsulfinyl-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;bis(tert-butyl 2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate);1-[2-(isocyanomethyl)-4-[7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 158032689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).