N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide

C54H71ClN9O7PS — CID 156841664

About N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide

N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide (PubChem CID 156841664) has the molecular formula C54H71ClN9O7PS and a molecular weight of 1056.71 g/mol. Its IUPAC name is N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide.

Molecular Properties

• Compound Name: N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide
• PubChem CID: 156841664
• Molecular Formula: C54H71ClN9O7PS
• Molecular Weight: 1056.71 g/mol
• Exact Mass: 1055.46
• IUPAC Name: N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide
• SMILES: COc1cc(CCN(C)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C54H71ClN9O7PS/c1-33-27-42(60-53-56-30-40(55)50(62-53)59-41-17-15-16-18-45(41)72(9,10)70)44(71-8)28-38(33)25-26-63(7)47(67)20-14-12-11-13-19-46(66)61-49(54(4,5)6)52(69)64-31-39(65)29-43(64)51(68)58-34(2)36-21-23-37(24-22-36)48-35(3)57-32-73-48/h15-18,21-24,27-28,30,32,34,39,43,49,65H,11-14,19-20,25-26,29,31H2,1-10H3,(H,58,68)(H,61,66)(H2,56,59,60,62)/t34-,39+,43-,49+/m0/s1
• InChIKey: GCDNJIOKRHKPIC-PVIAIMSISA-N
• XLogP: 9.33
• TPSA: 208.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.71
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide?

The IUPAC name of N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide (CID 156841664) is N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide.

What is the SMILES notation for N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide?

The canonical SMILES for N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide is COc1cc(CCN(C)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide?

The InChIKey is GCDNJIOKRHKPIC-PVIAIMSISA-N. The full InChI is InChI=1S/C54H71ClN9O7PS/c1-33-27-42(60-53-56-30-40(55)50(62-53)59-41-17-15-16-18-45(41)72(9,10)70)44(71-8)28-38(33)25-26-63(7)47(67)20-14-12-11-13-19-46(66)61-49(54(4,5)6)52(69)64-31-39(65)29-43(64)51(68)58-34(2)36-21-23-37(24-22-36)48-35(3)57-32-73-48/h15-18,21-24,27-28,30,32,34,39,43,49,65H,11-14,19-20,25-26,29,31H2,1-10H3,(H,58,68)(H,61,66)(H2,56,59,60,62)/t34-,39+,43-,49+/m0/s1.

What are the key properties of N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide?

N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide has a molecular weight of 1056.71 g/mol, XLogP of 9.33, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methyloctanediamide is sourced from PubChem (CID 156841664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).