(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C35H45ClFN9O4S3 — CID 161133824

About (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 161133824) has the molecular formula C35H45ClFN9O4S3 and a molecular weight of 806.46 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• PubChem CID: 161133824
• Molecular Formula: C35H45ClFN9O4S3
• Molecular Weight: 806.46 g/mol
• Exact Mass: 805.24
• IUPAC Name: (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)[C@H](CO)Nc1nc(Cl)nc2c1S(=O)CC2.CC(C)[C@H](CO)Nc1nc(N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C24H29FN6O2S2.C11H16ClN3O2S/c1-15(2)19(13-32)26-22-21-18(7-12-35(21)33)27-23(29-22)30-8-10-31(11-9-30)24-28-20(14-34-24)16-3-5-17(25)6-4-16;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h3-6,14-15,19,32H,7-13H2,1-2H3,(H,26,27,29);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t19-,35?;8-,18?/m00/s1
• InChIKey: UMNOAOAVXTUVKJ-VLHVOKDYSA-N
• XLogP: 4.38
• TPSA: 169.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.46
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The IUPAC name of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 161133824) is (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The canonical SMILES for (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(Cl)nc2c1S(=O)CC2.CC(C)[C@H](CO)Nc1nc(N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)nc2c1S(=O)CC2.

What is the InChIKey of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The InChIKey is UMNOAOAVXTUVKJ-VLHVOKDYSA-N. The full InChI is InChI=1S/C24H29FN6O2S2.C11H16ClN3O2S/c1-15(2)19(13-32)26-22-21-18(7-12-35(21)33)27-23(29-22)30-8-10-31(11-9-30)24-28-20(14-34-24)16-3-5-17(25)6-4-16;1-6(2)8(5-16)13-10-9-7(3-4-18(9)17)14-11(12)15-10/h3-6,14-15,19,32H,7-13H2,1-2H3,(H,26,27,29);6,8,16H,3-5H2,1-2H3,(H,13,14,15)/t19-,35?;8-,18?/m00/s1.

What are the key properties of (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 806.46 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 161133824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).