N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine

C31H32FN5S — CID 145036379

About N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine (PubChem CID 145036379) has the molecular formula C31H32FN5S and a molecular weight of 525.70 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
• PubChem CID: 145036379
• Molecular Formula: C31H32FN5S
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2cc(Cc3cc4c(-c5cccs5)ccnc4[nH]3)c(NC)cc2F)c1
• InChI: InChI=1S/C31H32FN5S/c1-19(16-31(2,3)4)36-23-12-21(17-34-18-23)25-13-20(28(33-5)15-27(25)32)11-22-14-26-24(29-7-6-10-38-29)8-9-35-30(26)37-22/h6-10,12-15,17-18,33,36H,1,11,16H2,2-5H3,(H,35,37)
• InChIKey: GWAGZOPZTPFREC-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine (CID 145036379) is N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2cc(Cc3cc4c(-c5cccs5)ccnc4[nH]3)c(NC)cc2F)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

The InChIKey is GWAGZOPZTPFREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5S/c1-19(16-31(2,3)4)36-23-12-21(17-34-18-23)25-13-20(28(33-5)15-27(25)32)11-22-14-26-24(29-7-6-10-38-29)8-9-35-30(26)37-22/h6-10,12-15,17-18,33,36H,1,11,16H2,2-5H3,(H,35,37).

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine has a molecular weight of 525.70 g/mol, XLogP of 8.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[2-fluoro-4-(methylamino)-5-[(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine is sourced from PubChem (CID 145036379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).