3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

C27H29ClF4N7O2S- — CID 140824398

About 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 140824398) has the molecular formula C27H29ClF4N7O2S- and a molecular weight of 627.09 g/mol. Its IUPAC name is 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 140824398
• Molecular Formula: C27H29ClF4N7O2S-
• Molecular Weight: 627.09 g/mol
• Exact Mass: 626.17
• IUPAC Name: 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: C[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)[O-])CC3)c2Cl)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H30ClF4N7O2S/c1-16-3-2-5-39(16)14-20-23(17-11-18(27(30,31)32)13-19(29)12-17)35-26(42-20)36-24-22(28)25(34-15-33-24)38-9-7-37(8-10-38)6-4-21(40)41/h11-13,15-16H,2-10,14H2,1H3,(H,40,41)(H,33,34,35,36)/p-1/t16-/m1/s1
• InChIKey: ZOHMYNRXEVVVNR-MRXNPFEDSA-M
• XLogP: 4.40
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.09
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (CID 140824398) is 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is C[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)[O-])CC3)c2Cl)nc1-c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is ZOHMYNRXEVVVNR-MRXNPFEDSA-M. The full InChI is InChI=1S/C27H30ClF4N7O2S/c1-16-3-2-5-39(16)14-20-23(17-11-18(27(30,31)32)13-19(29)12-17)35-26(42-20)36-24-22(28)25(34-15-33-24)38-9-7-37(8-10-38)6-4-21(40)41/h11-13,15-16H,2-10,14H2,1H3,(H,40,41)(H,33,34,35,36)/p-1/t16-/m1/s1.

What are the key properties of 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 627.09 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-chloro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 140824398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).