tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

C117H149N25O10S3 — CID 160573303

About tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 160573303) has the molecular formula C117H149N25O10S3 and a molecular weight of 2161.84 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
• PubChem CID: 160573303
• Molecular Formula: C117H149N25O10S3
• Molecular Weight: 2161.84 g/mol
• Exact Mass: 2160.11
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
• SMILES: CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCNC2.Cc1cccc2cccc(N3CCc4c(nc(OCC5(CN6CCCC6)CC5)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/C38H49N7O3.C30H36N6O3S.C30H36N6O2S.C19H28N6O2S/c1-27-9-7-10-28-11-8-12-32(33(27)28)43-20-14-30-31(24-43)40-35(47-26-38(15-16-38)25-42-18-5-6-19-42)41-34(30)44-21-22-45(29(23-44)13-17-39)36(46)48-37(2,3)4;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;1-20-8-6-9-21-10-7-11-25(26(20)21)34-15-13-23-24(19-34)32-28(39-5)33-27(23)35-16-17-36(22(18-35)12-14-31)29(37)38-30(2,3)4;1-19(2,3)27-18(26)25-10-9-24(12-13(25)5-7-20)16-14-6-8-21-11-15(14)22-17(23-16)28-4/h7-12,29H,5-6,13-16,18-26H2,1-4H3;6-11,22H,12-13,15-19H2,1-5H3;6-11,22H,12-13,15-19H2,1-5H3;13,21H,5-6,8-12H2,1-4H3
• InChIKey: RAUXBNTUVBSOOI-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 380.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.84
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 160573303) is tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCNC2.Cc1cccc2cccc(N3CCc4c(nc(OCC5(CN6CCCC6)CC5)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-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?

The InChIKey is RAUXBNTUVBSOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O3.C30H36N6O3S.C30H36N6O2S.C19H28N6O2S/c1-27-9-7-10-28-11-8-12-32(33(27)28)43-20-14-30-31(24-43)40-35(47-26-38(15-16-38)25-42-18-5-6-19-42)41-34(30)44-21-22-45(29(23-44)13-17-39)36(46)48-37(2,3)4;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;1-20-8-6-9-21-10-7-11-25(26(20)21)34-15-13-23-24(19-34)32-28(39-5)33-27(23)35-16-17-36(22(18-35)12-14-31)29(37)38-30(2,3)4;1-19(2,3)27-18(26)25-10-9-24(12-13(25)5-7-20)16-14-6-8-21-11-15(14)22-17(23-16)28-4/h7-12,29H,5-6,13-16,18-26H2,1-4H3;6-11,22H,12-13,15-19H2,1-5H3;6-11,22H,12-13,15-19H2,1-5H3;13,21H,5-6,8-12H2,1-4H3.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?

tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 2161.84 g/mol, XLogP of 18.42, 19 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-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;tert-butyl 2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 160573303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).