(3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine

C82H92Cl2F4N22O4 — CID 160936249

About (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine

(3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine (PubChem CID 160936249) has the molecular formula C82H92Cl2F4N22O4 and a molecular weight of 1596.69 g/mol. Its IUPAC name is (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine.

Molecular Properties

• Compound Name: (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine
• PubChem CID: 160936249
• Molecular Formula: C82H92Cl2F4N22O4
• Molecular Weight: 1596.69 g/mol
• Exact Mass: 1594.70
• IUPAC Name: (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine
• SMILES: CC(=O)[C@@H](C)Nc1cc(Nc2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1.CC(=O)[C@H](C)Nc1cc(Nc2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1.CC[C@@H]1CN(c2cc(Cc3ccc(F)c(F)c3)nc(-n3nc(C)cc3C)n2)CCO1.CC[C@H]1CN(c2cc(Cc3ccc(F)c(F)c3)nc(-n3nc(C)cc3C)n2)CCO1
• InChI: InChI=1S/2C22H25F2N5O.2C19H21ClN6O/c2*1-4-18-13-28(7-8-30-18)21-12-17(10-16-5-6-19(23)20(24)11-16)25-22(26-21)29-15(3)9-14(2)27-29;2*1-11-9-12(2)26(25-11)19-23-17(21-13(3)14(4)27)10-18(24-19)22-16-7-5-15(20)6-8-16/h2*5-6,9,11-12,18H,4,7-8,10,13H2,1-3H3;2*5-10,13H,1-4H3,(H2,21,22,23,24)/t2*18-;2*13-/m1010/s1
• InChIKey: STXIZGBJHMGCKL-AVDKIIRXSA-N
• XLogP: 15.66
• TPSA: 281.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.69
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine?

The IUPAC name of (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine (CID 160936249) is (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine.

What is the SMILES notation for (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine?

The canonical SMILES for (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine is CC(=O)[C@@H](C)Nc1cc(Nc2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1.CC(=O)[C@H](C)Nc1cc(Nc2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1.CC[C@@H]1CN(c2cc(Cc3ccc(F)c(F)c3)nc(-n3nc(C)cc3C)n2)CCO1.CC[C@H]1CN(c2cc(Cc3ccc(F)c(F)c3)nc(-n3nc(C)cc3C)n2)CCO1.

What is the InChIKey of (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine?

The InChIKey is STXIZGBJHMGCKL-AVDKIIRXSA-N. The full InChI is InChI=1S/2C22H25F2N5O.2C19H21ClN6O/c2*1-4-18-13-28(7-8-30-18)21-12-17(10-16-5-6-19(23)20(24)11-16)25-22(26-21)29-15(3)9-14(2)27-29;2*1-11-9-12(2)26(25-11)19-23-17(21-13(3)14(4)27)10-18(24-19)22-16-7-5-15(20)6-8-16/h2*5-6,9,11-12,18H,4,7-8,10,13H2,1-3H3;2*5-10,13H,1-4H3,(H2,21,22,23,24)/t2*18-;2*13-/m1010/s1.

What are the key properties of (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine?

(3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine has a molecular weight of 1596.69 g/mol, XLogP of 15.66, 22 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(3S)-3-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]butan-2-one;(2R)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine;(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-ethylmorpholine is sourced from PubChem (CID 160936249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).