2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide

C56H66ClN21O3 — CID 158105121

About 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide

2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide (PubChem CID 158105121) has the molecular formula C56H66ClN21O3 and a molecular weight of 1116.74 g/mol. Its IUPAC name is 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide
• PubChem CID: 158105121
• Molecular Formula: C56H66ClN21O3
• Molecular Weight: 1116.74 g/mol
• Exact Mass: 1115.53
• IUPAC Name: 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide
• SMILES: Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)cc(NC(C)C(N)=O)n2)n1.Cc1ccc(Nc2cc(N[C@@H](C)C(N)=O)nc(-n3nc(C)cc3C)n2)cc1.Cc1ccc(Nc2cc(N[C@H](C)C(N)=O)nc(-n3nc(C)cc3C)n2)cc1
• InChI: InChI=1S/2C19H23N7O.C18H20ClN7O/c2*1-11-5-7-15(8-6-11)22-17-10-16(21-14(4)18(20)27)23-19(24-17)26-13(3)9-12(2)25-26;1-10-8-11(2)26(25-10)18-23-15(21-12(3)17(20)27)9-16(24-18)22-14-6-4-13(19)5-7-14/h2*5-10,14H,1-4H3,(H2,20,27)(H2,21,22,23,24);4-9,12H,1-3H3,(H2,20,27)(H2,21,22,23,24)/t2*14-;/m10./s1
• InChIKey: FPSUROJDCFUHOZ-LMRQLNNXSA-N
• XLogP: 8.20
• TPSA: 332.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.74
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide?

The IUPAC name of 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide (CID 158105121) is 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide.

What is the SMILES notation for 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide?

The canonical SMILES for 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide is Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)cc(NC(C)C(N)=O)n2)n1.Cc1ccc(Nc2cc(N[C@@H](C)C(N)=O)nc(-n3nc(C)cc3C)n2)cc1.Cc1ccc(Nc2cc(N[C@H](C)C(N)=O)nc(-n3nc(C)cc3C)n2)cc1.

What is the InChIKey of 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide?

The InChIKey is FPSUROJDCFUHOZ-LMRQLNNXSA-N. The full InChI is InChI=1S/2C19H23N7O.C18H20ClN7O/c2*1-11-5-7-15(8-6-11)22-17-10-16(21-14(4)18(20)27)23-19(24-17)26-13(3)9-12(2)25-26;1-10-8-11(2)26(25-10)18-23-15(21-12(3)17(20)27)9-16(24-18)22-14-6-4-13(19)5-7-14/h2*5-10,14H,1-4H3,(H2,20,27)(H2,21,22,23,24);4-9,12H,1-3H3,(H2,20,27)(H2,21,22,23,24)/t2*14-;/m10./s1.

What are the key properties of 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide?

2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide has a molecular weight of 1116.74 g/mol, XLogP of 8.20, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 158105121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).