N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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

C51H66N12O5S2 — CID 123529945

About N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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 (PubChem CID 123529945) has the molecular formula C51H66N12O5S2 and a molecular weight of 991.30 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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.

Molecular Properties

• Compound Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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
• PubChem CID: 123529945
• Molecular Formula: C51H66N12O5S2
• Molecular Weight: 991.30 g/mol
• Exact Mass: 990.47
• IUPAC Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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
• SMILES: Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@H]5N)n3)S(=O)CC4)CC2)cc1.Cc1nn(C)cc1C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C30H39N7O4S.C21H27N5OS/c1-19(25-18-36(3)35-20(25)2)31-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-33-26-12-17-42(39)27(26)28(34-30)32-22-10-15-40-16-11-22;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/h4-7,18-19,22,24H,8-17H2,1-3H3,(H,31,38)(H,32,33,34);2-5,15-16,18H,6-12,22H2,1H3,(H,23,24,25)/t;16-,18?,28?/m.1/s1
• InChIKey: ZPLSWVLUJYHLPZ-QRYUVOTKSA-N
• XLogP: 5.66
• TPSA: 207.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.30
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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?

The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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 (CID 123529945) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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.

What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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?

The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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 is Cc1ccc(C2CCN(c3nc4c(c(NC5C[C@H]5N)n3)S(=O)CC4)CC2)cc1.Cc1nn(C)cc1C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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?

The InChIKey is ZPLSWVLUJYHLPZ-QRYUVOTKSA-N. The full InChI is InChI=1S/C30H39N7O4S.C21H27N5OS/c1-19(25-18-36(3)35-20(25)2)31-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-33-26-12-17-42(39)27(26)28(34-30)32-22-10-15-40-16-11-22;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/h4-7,18-19,22,24H,8-17H2,1-3H3,(H,31,38)(H,32,33,34);2-5,15-16,18H,6-12,22H2,1H3,(H,23,24,25)/t;16-,18?,28?/m.1/s1.

What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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?

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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 has a molecular weight of 991.30 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide;(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 is sourced from PubChem (CID 123529945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).