4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

C22H29ClN4O3S — CID 58117750

About 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 58117750) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 58117750
• Molecular Formula: C22H29ClN4O3S
• Molecular Weight: 465.02 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)[C@H](CO)Nc1nc(N2CCC(O)(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C22H29ClN4O3S/c1-14(2)18(13-28)24-20-19-17(7-12-31(19)30)25-21(26-20)27-10-8-22(29,9-11-27)15-3-5-16(23)6-4-15/h3-6,14,18,28-29H,7-13H2,1-2H3,(H,24,25,26)/t18-,31?/m0/s1
• InChIKey: BUKVXALDGDSENN-AHWGAIPKSA-N
• XLogP: 2.71
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.02
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (CID 58117750) is 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

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

The canonical SMILES for 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is CC(C)[C@H](CO)Nc1nc(N2CCC(O)(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2.

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

The InChIKey is BUKVXALDGDSENN-AHWGAIPKSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-14(2)18(13-28)24-20-19-17(7-12-31(19)30)25-21(26-20)27-10-8-22(29,9-11-27)15-3-5-16(23)6-4-15/h3-6,14,18,28-29H,7-13H2,1-2H3,(H,24,25,26)/t18-,31?/m0/s1.

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

4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 465.02 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 58117750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).