carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol

C25H31FN4O4S — CID 122667763

About carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol

carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol (PubChem CID 122667763) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol.

Molecular Properties

• Compound Name: carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol
• PubChem CID: 122667763
• Molecular Formula: C25H31FN4O4S
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.21
• IUPAC Name: carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol
• SMILES: Cc1cc(Nc2nccc([C@H](C)F)n2)cc(-c2cnc([C@@]3(O)CCCC(C)(C)C3)s2)c1.O=C(O)O
• InChI: InChI=1S/C24H29FN4OS.CH2O3/c1-15-10-17(12-18(11-15)28-22-26-9-6-19(29-22)16(2)25)20-13-27-21(31-20)24(30)8-5-7-23(3,4)14-24;2-1(3)4/h6,9-13,16,30H,5,7-8,14H2,1-4H3,(H,26,28,29);(H2,2,3,4)/t16-,24+;/m0./s1
• InChIKey: WVKDFVPFBFVWKY-HCGKRMLVSA-N
• XLogP: 6.69
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol?

The IUPAC name of carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol (CID 122667763) is carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol.

What is the SMILES notation for carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol?

The canonical SMILES for carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol is Cc1cc(Nc2nccc([C@H](C)F)n2)cc(-c2cnc([C@@]3(O)CCCC(C)(C)C3)s2)c1.O=C(O)O.

What is the InChIKey of carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol?

The InChIKey is WVKDFVPFBFVWKY-HCGKRMLVSA-N. The full InChI is InChI=1S/C24H29FN4OS.CH2O3/c1-15-10-17(12-18(11-15)28-22-26-9-6-19(29-22)16(2)25)20-13-27-21(31-20)24(30)8-5-7-23(3,4)14-24;2-1(3)4/h6,9-13,16,30H,5,7-8,14H2,1-4H3,(H,26,28,29);(H2,2,3,4)/t16-,24+;/m0./s1.

What are the key properties of carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol?

carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol has a molecular weight of 502.61 g/mol, XLogP of 6.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol is sourced from PubChem (CID 122667763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).