N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide

C24H35N5O4S2 — CID 58117857

About N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide

N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide (PubChem CID 58117857) has the molecular formula C24H35N5O4S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide
• PubChem CID: 58117857
• Molecular Formula: C24H35N5O4S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide
• SMILES: CC(C)[C@H](CO)Nc1nc(N2CCC(CNS(C)(=O)=O)(c3ccccc3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C24H35N5O4S2/c1-17(2)20(15-30)26-22-21-19(9-14-34(21)31)27-23(28-22)29-12-10-24(11-13-29,16-25-35(3,32)33)18-7-5-4-6-8-18/h4-8,17,20,25,30H,9-16H2,1-3H3,(H,26,27,28)/t20-,34?/m0/s1
• InChIKey: IOQICCPQOJSUTE-FGKHMDTNSA-N
• XLogP: 1.66
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide (CID 58117857) is N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide is CC(C)[C@H](CO)Nc1nc(N2CCC(CNS(C)(=O)=O)(c3ccccc3)CC2)nc2c1S(=O)CC2.

What is the InChIKey of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide?

The InChIKey is IOQICCPQOJSUTE-FGKHMDTNSA-N. The full InChI is InChI=1S/C24H35N5O4S2/c1-17(2)20(15-30)26-22-21-19(9-14-34(21)31)27-23(28-22)29-12-10-24(11-13-29,16-25-35(3,32)33)18-7-5-4-6-8-18/h4-8,17,20,25,30H,9-16H2,1-3H3,(H,26,27,28)/t20-,34?/m0/s1.

What are the key properties of N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide?

N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 521.71 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-phenylpiperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58117857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).