tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine

C97H132N20O8S4 — CID 157089495

About tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine

tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine (PubChem CID 157089495) has the molecular formula C97H132N20O8S4 and a molecular weight of 1834.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine
• PubChem CID: 157089495
• Molecular Formula: C97H132N20O8S4
• Molecular Weight: 1834.52 g/mol
• Exact Mass: 1832.94
• IUPAC Name: tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine
• SMILES: C.CCN1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@@H]5N)n3)S(=O)CC4)CC2)cc1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@@H]5NC(=O)OC(C)(C)C)n3)S(=O)CC4)CC2)cc1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@H]5N)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C28H39N5O3S.C26H35N5O3S.2C21H27N5OS.CH4/c1-2-32-12-5-20-3-4-24(19-21(20)6-13-32)36-23-7-14-33(15-8-23)28-30-25-11-18-37(34)26(25)27(31-28)29-22-9-16-35-17-10-22;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;2*1-13-2-4-14(5-3-13)15-6-9-26(10-7-15)21-24-17-8-11-28(27)19(17)20(25-21)23-18-12-16(18)22;/h3-4,19,22-23H,2,5-18H2,1H3,(H,29,30,31);5-8,18,20-21H,9-15H2,1-4H3,(H,29,32)(H,27,28,30);2*2-5,15-16,18H,6-12,22H2,1H3,(H,23,24,25);1H4/t;20?,21-,35?;2*16-,18?,28?;/m.010./s1
• InChIKey: AEMOADIBDNQMTL-QQGRHBBKSA-N
• XLogP: 12.43
• TPSA: 344.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.52
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine?

The IUPAC name of tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine (CID 157089495) is tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine.

What is the SMILES notation for tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine?

The canonical SMILES for tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine is C.CCN1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@@H]5N)n3)S(=O)CC4)CC2)cc1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@@H]5NC(=O)OC(C)(C)C)n3)S(=O)CC4)CC2)cc1.Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@H]5N)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine?

The InChIKey is AEMOADIBDNQMTL-QQGRHBBKSA-N. The full InChI is InChI=1S/C28H39N5O3S.C26H35N5O3S.2C21H27N5OS.CH4/c1-2-32-12-5-20-3-4-24(19-21(20)6-13-32)36-23-7-14-33(15-8-23)28-30-25-11-18-37(34)26(25)27(31-28)29-22-9-16-35-17-10-22;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;2*1-13-2-4-14(5-3-13)15-6-9-26(10-7-15)21-24-17-8-11-28(27)19(17)20(25-21)23-18-12-16(18)22;/h3-4,19,22-23H,2,5-18H2,1H3,(H,29,30,31);5-8,18,20-21H,9-15H2,1-4H3,(H,29,32)(H,27,28,30);2*2-5,15-16,18H,6-12,22H2,1H3,(H,23,24,25);1H4/t;20?,21-,35?;2*16-,18?,28?;/m.010./s1.

What are the key properties of tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine?

tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine has a molecular weight of 1834.52 g/mol, XLogP of 12.43, 19 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate;2-[4-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane;(2R)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine;(2S)-1-N-[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]cyclopropane-1,2-diamine is sourced from PubChem (CID 157089495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).