5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C27H31ClF2N6O2 — CID 162565903

About 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 162565903) has the molecular formula C27H31ClF2N6O2 and a molecular weight of 545.03 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 162565903
• Molecular Formula: C27H31ClF2N6O2
• Molecular Weight: 545.03 g/mol
• Exact Mass: 544.22
• IUPAC Name: 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCC1C(C(F)F)c2c(N)ncnc2N1C(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OC
• InChI: InChI=1S/C27H31ClF2N6O2/c1-7-19-21(24(29)30)22-25(31)33-12-34-26(22)36(19)14(3)16-10-17(28)13(2)20(23(16)38-6)15-8-9-18(32-11-15)27(37)35(4)5/h8-12,14,19,21,24H,7H2,1-6H3,(H2,31,33,34)
• InChIKey: QWABVUNESSBENC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.03
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 162565903) is 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCC1C(C(F)F)c2c(N)ncnc2N1C(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)N(C)C)nc2)c1OC.

What is the InChIKey of 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is QWABVUNESSBENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N6O2/c1-7-19-21(24(29)30)22-25(31)33-12-34-26(22)36(19)14(3)16-10-17(28)13(2)20(23(16)38-6)15-8-9-18(32-11-15)27(37)35(4)5/h8-12,14,19,21,24H,7H2,1-6H3,(H2,31,33,34).

What are the key properties of 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 545.03 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[4-amino-5-(difluoromethyl)-6-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 162565903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).