N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C25H26FN9O — CID 171853075

About N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 171853075) has the molecular formula C25H26FN9O and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• PubChem CID: 171853075
• Molecular Formula: C25H26FN9O
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• SMILES: Cn1cnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)nc4c3ccn4C)C2)c1
• InChI: InChI=1S/C25H26FN9O/c1-34-12-20(29-13-34)25(36)31-16-5-3-4-15(9-16)30-22-17-6-7-35(2)24(17)33-23(32-22)19-11-28-21-18(19)8-14(26)10-27-21/h6-8,10-13,15-16H,3-5,9H2,1-2H3,(H,27,28)(H,31,36)(H,30,32,33)/t15-,16+/m1/s1
• InChIKey: KJWZLHLONUTLEQ-CVEARBPZSA-N
• XLogP: 3.54
• TPSA: 118.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The IUPAC name of N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 171853075) is N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)nc4c3ccn4C)C2)c1.

What is the InChIKey of N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The InChIKey is KJWZLHLONUTLEQ-CVEARBPZSA-N. The full InChI is InChI=1S/C25H26FN9O/c1-34-12-20(29-13-34)25(36)31-16-5-3-4-15(9-16)30-22-17-6-7-35(2)24(17)33-23(32-22)19-11-28-21-18(19)8-14(26)10-27-21/h6-8,10-13,15-16H,3-5,9H2,1-2H3,(H,27,28)(H,31,36)(H,30,32,33)/t15-,16+/m1/s1.

What are the key properties of N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 171853075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).