5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H29ClF6N6O6 — CID 89422306

About 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89422306) has the molecular formula C29H29ClF6N6O6 and a molecular weight of 707.03 g/mol. Its IUPAC name is 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 89422306
• Molecular Formula: C29H29ClF6N6O6
• Molecular Weight: 707.03 g/mol
• Exact Mass: 706.17
• IUPAC Name: 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1c(CCn2cc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27ClN6O2.2C2HF3O2/c1-14-12-32(24-20(14)23(27)29-13-30-24)9-8-16-10-18(26)15(2)21(22(16)34-5)17-6-7-19(28-11-17)25(33)31(3)4;2*3-2(4,5)1(6)7/h6-7,10-13H,8-9H2,1-5H3,(H2,27,29,30);2*(H,6,7)
• InChIKey: IAYRXNBDSADMPV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 173.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 89422306) is 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1c(CCn2cc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IAYRXNBDSADMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2.2C2HF3O2/c1-14-12-32(24-20(14)23(27)29-13-30-24)9-8-16-10-18(26)15(2)21(22(16)34-5)17-6-7-19(28-11-17)25(33)31(3)4;2*3-2(4,5)1(6)7/h6-7,10-13H,8-9H2,1-5H3,(H2,27,29,30);2*(H,6,7).

What are the key properties of 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 707.03 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89422306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).