tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide

C86H112N16O10S3 — CID 123153660

About tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide

tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide (PubChem CID 123153660) has the molecular formula C86H112N16O10S3 and a molecular weight of 1626.14 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
• PubChem CID: 123153660
• Molecular Formula: C86H112N16O10S3
• Molecular Weight: 1626.14 g/mol
• Exact Mass: 1624.79
• IUPAC Name: tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide
• SMILES: CC(C)(NC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)c1ccncc1.CN(C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCOCC1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@H]5NC(=O)OC(C)(C)C)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C31H38N6O3S.C29H39N5O4S.C26H35N5O3S/c1-31(2,24-7-14-32-15-8-24)36-29(38)23-5-3-21(4-6-23)22-9-16-37(17-10-22)30-34-26-13-20-41(39)27(26)28(35-30)33-25-11-18-40-19-12-25;1-33(24-10-17-38-18-11-24)28(35)22-4-2-20(3-5-22)21-6-13-34(14-7-21)29-31-25-12-19-39(36)26(25)27(32-29)30-23-8-15-37-16-9-23;1-16-5-7-17(8-6-16)18-9-12-31(13-10-18)24-28-19-11-14-35(33)22(19)23(30-24)27-20-15-21(20)29-25(32)34-26(2,3)4/h3-8,14-15,22,25H,9-13,16-20H2,1-2H3,(H,36,38)(H,33,34,35);2-5,21,23-24H,6-19H2,1H3,(H,30,31,32);5-8,18,20-21H,9-15H2,1-4H3,(H,29,32)(H,27,28,30)/t;;20?,21-,35?/m..1/s1
• InChIKey: SMBQZZPVLFHAOM-LRZWMAEHSA-N
• XLogP: 11.45
• TPSA: 302.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.14
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?

The IUPAC name of tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide (CID 123153660) is tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide.

What is the SMILES notation for tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?

The canonical SMILES for tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide is CC(C)(NC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)c1ccncc1.CN(C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCOCC1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@H]5NC(=O)OC(C)(C)C)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?

The InChIKey is SMBQZZPVLFHAOM-LRZWMAEHSA-N. The full InChI is InChI=1S/C31H38N6O3S.C29H39N5O4S.C26H35N5O3S/c1-31(2,24-7-14-32-15-8-24)36-29(38)23-5-3-21(4-6-23)22-9-16-37(17-10-22)30-34-26-13-20-41(39)27(26)28(35-30)33-25-11-18-40-19-12-25;1-33(24-10-17-38-18-11-24)28(35)22-4-2-20(3-5-22)21-6-13-34(14-7-21)29-31-25-12-19-39(36)26(25)27(32-29)30-23-8-15-37-16-9-23;1-16-5-7-17(8-6-16)18-9-12-31(13-10-18)24-28-19-11-14-35(33)22(19)23(30-24)27-20-15-21(20)29-25(32)34-26(2,3)4/h3-8,14-15,22,25H,9-13,16-20H2,1-2H3,(H,36,38)(H,33,34,35);2-5,21,23-24H,6-19H2,1H3,(H,30,31,32);5-8,18,20-21H,9-15H2,1-4H3,(H,29,32)(H,27,28,30)/t;;20?,21-,35?/m..1/s1.

What are the key properties of tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide?

tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide has a molecular weight of 1626.14 g/mol, XLogP of 11.45, 18 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-pyridin-4-ylpropan-2-yl)benzamide is sourced from PubChem (CID 123153660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).