tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride

C138H174ClN27O11S — CID 167690583

About tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride

tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride (PubChem CID 167690583) has the molecular formula C138H174ClN27O11S and a molecular weight of 2454.61 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride
• PubChem CID: 167690583
• Molecular Formula: C138H174ClN27O11S
• Molecular Weight: 2454.61 g/mol
• Exact Mass: 2452.33
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OCCN(C)C3CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N.CN(CCO)C1CC1.Cc1cccc2cccc(N3CCc4c(nc(OCCN(C)C5CC5)nc4N4CCCC(CC#N)C4)C3)c12.Cc1cccc2cccc(N3CCc4c(nc(OCCN(C)C5CC5)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c12.Cc1cccc2cccc(N3CCc4c(nc(S(C)=O)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c12
• InChI: InChI=1S/C35H45N7O3.C33H39N7O2.C31H38N6O.C30H36N6O3S.C6H13NO.C3H3ClO/c1-24-8-6-9-25-10-7-11-30(31(24)25)40-17-15-28-29(23-40)37-33(44-21-20-39(5)26-12-13-26)38-32(28)41-18-19-42(27(22-41)14-16-36)34(43)45-35(2,3)4;1-4-30(41)40-18-17-39(21-26(40)13-15-34)32-27-14-16-38(29-10-6-9-24-8-5-7-23(2)31(24)29)22-28(27)35-33(36-32)42-20-19-37(3)25-11-12-25;1-22-6-3-8-24-9-4-10-28(29(22)24)36-17-14-26-27(21-36)33-31(38-19-18-35(2)25-11-12-25)34-30(26)37-16-5-7-23(20-37)13-15-32;1-20-8-6-9-21-10-7-11-25(26(20)21)34-15-13-23-24(19-34)32-28(40(5)38)33-27(23)35-16-17-36(22(18-35)12-14-31)29(37)39-30(2,3)4;1-7(4-5-8)6-2-3-6;1-2-3(4)5/h6-11,26-27H,12-15,17-23H2,1-5H3;4-10,25-26H,1,11-14,16-22H2,2-3H3;3-4,6,8-10,23,25H,5,7,11-14,16-21H2,1-2H3;6-11,22H,12-13,15-19H2,1-5H3;6,8H,2-5H2,1H3;2H,1H2
• InChIKey: WWMJEBVEHNCEJT-UHFFFAOYSA-N
• XLogP: 20.10
• TPSA: 398.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2454.61
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride (CID 167690583) is tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OCCN(C)C3CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N.CN(CCO)C1CC1.Cc1cccc2cccc(N3CCc4c(nc(OCCN(C)C5CC5)nc4N4CCCC(CC#N)C4)C3)c12.Cc1cccc2cccc(N3CCc4c(nc(OCCN(C)C5CC5)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c12.Cc1cccc2cccc(N3CCc4c(nc(S(C)=O)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c12.

What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride?

The InChIKey is WWMJEBVEHNCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O3.C33H39N7O2.C31H38N6O.C30H36N6O3S.C6H13NO.C3H3ClO/c1-24-8-6-9-25-10-7-11-30(31(24)25)40-17-15-28-29(23-40)37-33(44-21-20-39(5)26-12-13-26)38-32(28)41-18-19-42(27(22-41)14-16-36)34(43)45-35(2,3)4;1-4-30(41)40-18-17-39(21-26(40)13-15-34)32-27-14-16-38(29-10-6-9-24-8-5-7-23(2)31(24)29)22-28(27)35-33(36-32)42-20-19-37(3)25-11-12-25;1-22-6-3-8-24-9-4-10-28(29(22)24)36-17-14-26-27(21-36)33-31(38-19-18-35(2)25-11-12-25)34-30(26)37-16-5-7-23(20-37)13-15-32;1-20-8-6-9-21-10-7-11-25(26(20)21)34-15-13-23-24(19-34)32-28(40(5)38)33-27(23)35-16-17-36(22(18-35)12-14-31)29(37)39-30(2,3)4;1-7(4-5-8)6-2-3-6;1-2-3(4)5/h6-11,26-27H,12-15,17-23H2,1-5H3;4-10,25-26H,1,11-14,16-22H2,2-3H3;3-4,6,8-10,23,25H,5,7,11-14,16-21H2,1-2H3;6-11,22H,12-13,15-19H2,1-5H3;6,8H,2-5H2,1H3;2H,1H2.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride?

tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride has a molecular weight of 2454.61 g/mol, XLogP of 20.10, 33 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[cyclopropyl(methyl)amino]ethanol;2-[1-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[2-[2-[cyclopropyl(methyl)amino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl chloride is sourced from PubChem (CID 167690583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).