methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate

C25H30ClFN6O5S — CID 58553837

About methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate

methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate (PubChem CID 58553837) has the molecular formula C25H30ClFN6O5S and a molecular weight of 581.07 g/mol. Its IUPAC name is methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate
• PubChem CID: 58553837
• Molecular Formula: C25H30ClFN6O5S
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.17
• IUPAC Name: methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate
• SMILES: COC(=O)C[C@@H](C)CNc1nccc(-c2cn(C3CCCCO3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
• InChI: InChI=1S/C25H30ClFN6O5S/c1-15(10-22(34)37-2)13-29-25-28-8-7-19(30-25)18-14-33(21-6-4-5-9-38-21)31-24(18)17-11-16(26)12-20(23(17)27)32-39(3,35)36/h7-8,11-12,14-15,21,32H,4-6,9-10,13H2,1-3H3,(H,28,29,30)/t15-,21?/m1/s1
• InChIKey: OMJLFBKTMVSLEZ-RBFZIWAESA-N
• XLogP: 4.48
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate?

The IUPAC name of methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate (CID 58553837) is methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate is COC(=O)C[C@@H](C)CNc1nccc(-c2cn(C3CCCCO3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1.

What is the InChIKey of methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate?

The InChIKey is OMJLFBKTMVSLEZ-RBFZIWAESA-N. The full InChI is InChI=1S/C25H30ClFN6O5S/c1-15(10-22(34)37-2)13-29-25-28-8-7-19(30-25)18-14-33(21-6-4-5-9-38-21)31-24(18)17-11-16(26)12-20(23(17)27)32-39(3,35)36/h7-8,11-12,14-15,21,32H,4-6,9-10,13H2,1-3H3,(H,28,29,30)/t15-,21?/m1/s1.

What are the key properties of methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate?

methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate has a molecular weight of 581.07 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58553837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).