(5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C140H185N27O14S5 — CID 159991756

About (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

(5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 159991756) has the molecular formula C140H185N27O14S5 and a molecular weight of 2630.53 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 159991756
• Molecular Formula: C140H185N27O14S5
• Molecular Weight: 2630.53 g/mol
• Exact Mass: 2628.32
• IUPAC Name: (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: C=C(NCc1c(C)nn(C)c1C)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.C=C(c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)N1CCOCC1.C=C(c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)N1CCOCC1.C=C(c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)N1CCOCC1.Cc1ccc(C2(CO)CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C31H41N7O2S.3C28H37N5O3S.C25H33N5O3S/c1-20(32-19-27-21(2)36-37(4)22(27)3)24-6-5-7-25(18-24)23-8-13-38(14-9-23)31-34-28-12-17-41(39)29(28)30(35-31)33-26-10-15-40-16-11-26;3*1-20(32-12-16-36-17-13-32)22-3-2-4-23(19-22)21-5-10-33(11-6-21)28-30-25-9-18-37(34)26(25)27(31-28)29-24-7-14-35-15-8-24;1-17-3-5-18(6-4-17)25(16-31)10-12-30(13-11-25)24-27-20-9-14-34(33)22(20)23(28-24)26-19-7-8-21(32)29(2)15-19/h5-7,18,23,26,32H,1,8-17,19H2,2-4H3,(H,33,34,35);3*2-4,19,21,24H,1,5-18H2,(H,29,30,31);3-6,19,31H,7-16H2,1-2H3,(H,26,27,28)/t;;;;19-,34?/m....0/s1
• InChIKey: OHANOYMSFICYRM-TWFSTVNPSA-N
• XLogP: 16.49
• TPSA: 435.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2630.53
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 159991756) is (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C=C(NCc1c(C)nn(C)c1C)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.C=C(c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)N1CCOCC1.C=C(c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)N1CCOCC1.C=C(c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)N1CCOCC1.Cc1ccc(C2(CO)CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is OHANOYMSFICYRM-TWFSTVNPSA-N. The full InChI is InChI=1S/C31H41N7O2S.3C28H37N5O3S.C25H33N5O3S/c1-20(32-19-27-21(2)36-37(4)22(27)3)24-6-5-7-25(18-24)23-8-13-38(14-9-23)31-34-28-12-17-41(39)29(28)30(35-31)33-26-10-15-40-16-11-26;3*1-20(32-12-16-36-17-13-32)22-3-2-4-23(19-22)21-5-10-33(11-6-21)28-30-25-9-18-37(34)26(25)27(31-28)29-24-7-14-35-15-8-24;1-17-3-5-18(6-4-17)25(16-31)10-12-30(13-11-25)24-27-20-9-14-34(33)22(20)23(28-24)26-19-7-8-21(32)29(2)15-19/h5-7,18,23,26,32H,1,8-17,19H2,2-4H3,(H,33,34,35);3*2-4,19,21,24H,1,5-18H2,(H,29,30,31);3-6,19,31H,7-16H2,1-2H3,(H,26,27,28)/t;;;;19-,34?/m....0/s1.

What are the key properties of (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

(5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 2630.53 g/mol, XLogP of 16.49, 31 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;tris(2-[4-[3-(1-morpholin-4-ylethenyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine);N-(oxan-4-yl)-5-oxo-2-[4-[3-[1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethenyl]phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 159991756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).