2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate

C70H73F4N15O8S3 — CID 161330062

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate (PubChem CID 161330062) has the molecular formula C70H73F4N15O8S3 and a molecular weight of 1424.64 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 161330062
• Molecular Formula: C70H73F4N15O8S3
• Molecular Weight: 1424.64 g/mol
• Exact Mass: 1423.49
• IUPAC Name: 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3cc(C(F)F)sc3c(=O)n2Cc2ccccc2C#N)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3cc(C=O)sc3c(=O)n2Cc2ccccc2C#N)C1.N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(C(F)F)sc2c1=O
• InChI: InChI=1S/C25H27F2N5O3S.C25H27N5O4S.C20H19F2N5OS/c1-25(2,3)35-24(34)29-17-9-6-10-31(14-17)23-30-18-11-19(21(26)27)36-20(18)22(33)32(23)13-16-8-5-4-7-15(16)12-28;1-25(2,3)34-24(33)27-18-9-6-10-29(14-18)23-28-20-11-19(15-31)35-21(20)22(32)30(23)13-17-8-5-4-7-16(17)12-26;21-18(22)16-8-15-17(29-16)19(28)27(10-13-5-2-1-4-12(13)9-23)20(25-15)26-7-3-6-14(24)11-26/h4-5,7-8,11,17,21H,6,9-10,13-14H2,1-3H3,(H,29,34);4-5,7-8,11,15,18H,6,9-10,13-14H2,1-3H3,(H,27,33);1-2,4-5,8,14,18H,3,6-7,10-11,24H2/t17-;18-;14-/m111/s1
• InChIKey: VLHJMLJMCKAUHE-SEPFWTDKSA-N
• XLogP: 11.74
• TPSA: 305.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.64
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate (CID 161330062) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3cc(C(F)F)sc3c(=O)n2Cc2ccccc2C#N)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3cc(C=O)sc3c(=O)n2Cc2ccccc2C#N)C1.N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(C(F)F)sc2c1=O.

What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is VLHJMLJMCKAUHE-SEPFWTDKSA-N. The full InChI is InChI=1S/C25H27F2N5O3S.C25H27N5O4S.C20H19F2N5OS/c1-25(2,3)35-24(34)29-17-9-6-10-31(14-17)23-30-18-11-19(21(26)27)36-20(18)22(33)32(23)13-16-8-5-4-7-15(16)12-28;1-25(2,3)34-24(33)27-18-9-6-10-29(14-18)23-28-20-11-19(15-31)35-21(20)22(32)30(23)13-17-8-5-4-7-16(17)12-26;21-18(22)16-8-15-17(29-16)19(28)27(10-13-5-2-1-4-12(13)9-23)20(25-15)26-7-3-6-14(24)11-26/h4-5,7-8,11,17,21H,6,9-10,13-14H2,1-3H3,(H,29,34);4-5,7-8,11,15,18H,6,9-10,13-14H2,1-3H3,(H,27,33);1-2,4-5,8,14,18H,3,6-7,10-11,24H2/t17-;18-;14-/m111/s1.

What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate?

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 1424.64 g/mol, XLogP of 11.74, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-6-formyl-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 161330062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).