5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide

C26H27F2N9O — CID 134272654

About 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide

5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (PubChem CID 134272654) has the molecular formula C26H27F2N9O and a molecular weight of 519.56 g/mol. Its IUPAC name is 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 134272654
• Molecular Formula: C26H27F2N9O
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc4c3ccn4C)C2)c1N
• InChI: InChI=1S/C26H27F2N9O/c1-36-7-6-16-23(32-14-4-3-5-15(10-14)33-26(38)19-12-31-37(2)22(19)29)34-24(35-25(16)36)18-11-30-21-17(18)8-13(27)9-20(21)28/h6-9,11-12,14-15,30H,3-5,10,29H2,1-2H3,(H,33,38)(H,32,34,35)/t14-,15+/m0/s1
• InChIKey: BGCQJBJVKIJAMU-LSDHHAIUSA-N
• XLogP: 3.86
• TPSA: 131.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide (CID 134272654) is 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc4c3ccn4C)C2)c1N.

What is the InChIKey of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is BGCQJBJVKIJAMU-LSDHHAIUSA-N. The full InChI is InChI=1S/C26H27F2N9O/c1-36-7-6-16-23(32-14-4-3-5-15(10-14)33-26(38)19-12-31-37(2)22(19)29)34-24(35-25(16)36)18-11-30-21-17(18)8-13(27)9-20(21)28/h6-9,11-12,14-15,30H,3-5,10,29H2,1-2H3,(H,33,38)(H,32,34,35)/t14-,15+/m0/s1.

What are the key properties of 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide?

5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134272654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).