2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one

C77H101N17O9S3 — CID 123437356

About 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one

2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one (PubChem CID 123437356) has the molecular formula C77H101N17O9S3 and a molecular weight of 1504.97 g/mol. Its IUPAC name is 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one.

Molecular Properties

• Compound Name: 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one
• PubChem CID: 123437356
• Molecular Formula: C77H101N17O9S3
• Molecular Weight: 1504.97 g/mol
• Exact Mass: 1503.71
• IUPAC Name: 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one
• SMILES: CCCN1C[C@@H](Nc2nc(N3CCC(c4ccc(C)cc4)CC3)nc3c2S(=O)CC3)CCC1=O.COCC(=O)NCC1(c2ccccc2)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.Cn1nc(-c2ccco2)cc1C1CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C27H36N6O4S.C26H35N5O2S.C24H30N6O3S/c1-32-16-20(8-9-23(32)35)29-25-24-21(10-15-38(24)36)30-26(31-25)33-13-11-27(12-14-33,18-28-22(34)17-37-2)19-6-4-3-5-7-19;1-3-13-31-17-21(8-9-23(31)32)27-25-24-22(12-16-34(24)33)28-26(29-25)30-14-10-20(11-15-30)19-6-4-18(2)5-7-19;1-29-20(15-19(28-29)21-3-2-11-33-21)16-4-9-30(10-5-16)24-26-18-8-14-34(31)22(18)23(27-24)25-17-6-12-32-13-7-17/h3-7,20H,8-18H2,1-2H3,(H,28,34)(H,29,30,31);4-7,20-21H,3,8-17H2,1-2H3,(H,27,28,29);2-3,11,15-17H,4-10,12-14H2,1H3,(H,25,26,27)/t20-,38?;21-,34?;/m00./s1
• InChIKey: SVYSDPDDTKTFAX-CJGDPLFISA-N
• XLogP: 8.23
• TPSA: 293.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.97
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one?

The IUPAC name of 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one (CID 123437356) is 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one.

What is the SMILES notation for 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one?

The canonical SMILES for 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one is CCCN1C[C@@H](Nc2nc(N3CCC(c4ccc(C)cc4)CC3)nc3c2S(=O)CC3)CCC1=O.COCC(=O)NCC1(c2ccccc2)CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.Cn1nc(-c2ccco2)cc1C1CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1.

What is the InChIKey of 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one?

The InChIKey is SVYSDPDDTKTFAX-CJGDPLFISA-N. The full InChI is InChI=1S/C27H36N6O4S.C26H35N5O2S.C24H30N6O3S/c1-32-16-20(8-9-23(32)35)29-25-24-21(10-15-38(24)36)30-26(31-25)33-13-11-27(12-14-33,18-28-22(34)17-37-2)19-6-4-3-5-7-19;1-3-13-31-17-21(8-9-23(31)32)27-25-24-22(12-16-34(24)33)28-26(29-25)30-14-10-20(11-15-30)19-6-4-18(2)5-7-19;1-29-20(15-19(28-29)21-3-2-11-33-21)16-4-9-30(10-5-16)24-26-18-8-14-34(31)22(18)23(27-24)25-17-6-12-32-13-7-17/h3-7,20H,8-18H2,1-2H3,(H,28,34)(H,29,30,31);4-7,20-21H,3,8-17H2,1-2H3,(H,27,28,29);2-3,11,15-17H,4-10,12-14H2,1H3,(H,25,26,27)/t20-,38?;21-,34?;/m00./s1.

What are the key properties of 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one?

2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one has a molecular weight of 1504.97 g/mol, XLogP of 8.23, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(furan-2-yl)-1-methylpyrazol-5-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-methoxy-N-[[1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]acetamide;(5S)-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-propylpiperidin-2-one is sourced from PubChem (CID 123437356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).