N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C98H137FN20O13S6 — CID 157339356

About N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 157339356) has the molecular formula C98H137FN20O13S6 and a molecular weight of 2014.70 g/mol. Its IUPAC name is N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 157339356
• Molecular Formula: C98H137FN20O13S6
• Molecular Weight: 2014.70 g/mol
• Exact Mass: 2012.90
• IUPAC Name: N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• SMILES: C.C.C.C.CN(CC1(c2ccccc2)CCN(c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)CC1)S(C)(=O)=O.CS(=O)(=O)NCC1(c2ccccc2)CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CC1.O=S1CCc2nc(N3CCC(c4nc5c(o4)CCCC5)CC3)nc(NC3(CO)CC3)c21.O=S1CCc2nc(N3CCC(c4nc5c(o4)CCCC5)CC3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C25H28FN5O3S2.C24H33N5O4S2.C23H31N5O3S.C22H29N5O3S.4CH4/c1-36(33,34)27-17-25(18-6-3-2-4-7-18)11-13-31(14-12-25)24-29-21-10-15-35(32)22(21)23(30-24)28-20-9-5-8-19(26)16-20;1-28(35(2,32)33)16-23(18-6-4-3-5-7-18)11-13-29(14-12-23)22-25-19-8-15-34(31)20(19)21(26-22)27-24(17-30)9-10-24;29-32-14-9-18-20(32)21(24-16-7-12-30-13-8-16)27-23(26-18)28-10-5-15(6-11-28)22-25-17-3-1-2-4-19(17)31-22;28-13-22(8-9-22)26-19-18-16(7-12-31(18)29)24-21(25-19)27-10-5-14(6-11-27)20-23-15-3-1-2-4-17(15)30-20;;;;/h2-9,16,27H,10-15,17H2,1H3,(H,28,29,30);3-7,30H,8-17H2,1-2H3,(H,25,26,27);15-16H,1-14H2,(H,24,26,27);14,28H,1-13H2,(H,24,25,26);4*1H4
• InChIKey: BGFHCGQKQIDVPJ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 417.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.70
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The IUPAC name of N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 157339356) is N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

What is the SMILES notation for N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The canonical SMILES for N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is C.C.C.C.CN(CC1(c2ccccc2)CCN(c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)CC1)S(C)(=O)=O.CS(=O)(=O)NCC1(c2ccccc2)CCN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CC1.O=S1CCc2nc(N3CCC(c4nc5c(o4)CCCC5)CC3)nc(NC3(CO)CC3)c21.O=S1CCc2nc(N3CCC(c4nc5c(o4)CCCC5)CC3)nc(NC3CCOCC3)c21.

What is the InChIKey of N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The InChIKey is BGFHCGQKQIDVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S2.C24H33N5O4S2.C23H31N5O3S.C22H29N5O3S.4CH4/c1-36(33,34)27-17-25(18-6-3-2-4-7-18)11-13-31(14-12-25)24-29-21-10-15-35(32)22(21)23(30-24)28-20-9-5-8-19(26)16-20;1-28(35(2,32)33)16-23(18-6-4-3-5-7-18)11-13-29(14-12-23)22-25-19-8-15-34(31)20(19)21(26-22)27-24(17-30)9-10-24;29-32-14-9-18-20(32)21(24-16-7-12-30-13-8-16)27-23(26-18)28-10-5-15(6-11-28)22-25-17-3-1-2-4-19(17)31-22;28-13-22(8-9-22)26-19-18-16(7-12-31(18)29)24-21(25-19)27-10-5-14(6-11-27)20-23-15-3-1-2-4-17(15)30-20;;;;/h2-9,16,27H,10-15,17H2,1H3,(H,28,29,30);3-7,30H,8-17H2,1-2H3,(H,25,26,27);15-16H,1-14H2,(H,24,26,27);14,28H,1-13H2,(H,24,25,26);4*1H4.

What are the key properties of N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 2014.70 g/mol, XLogP of 12.47, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide;N-[[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]-N-methylmethanesulfonamide;methane;N-(oxan-4-yl)-5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[5-oxo-2-[4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 157339356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).