2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid

C26H25F2N7O2 — CID 134448412

About 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid

2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid (PubChem CID 134448412) has the molecular formula C26H25F2N7O2 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid
• PubChem CID: 134448412
• Molecular Formula: C26H25F2N7O2
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid
• SMILES: CC(C)n1cc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3ccc(C(C)(C)C(=O)O)c(F)c3F)nc21
• InChI: InChI=1S/C26H25F2N7O2/c1-12(2)35-11-15(13-6-5-7-17-14(13)10-30-34-17)19-22(29)32-25(33-23(19)35)31-18-9-8-16(20(27)21(18)28)26(3,4)24(36)37/h5-12H,1-4H3,(H,30,34)(H,36,37)(H3,29,31,32,33)
• InChIKey: HYAQLDHUUGTTNZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 134.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid (CID 134448412) is 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid is CC(C)n1cc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3ccc(C(C)(C)C(=O)O)c(F)c3F)nc21.

What is the InChIKey of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid?

The InChIKey is HYAQLDHUUGTTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O2/c1-12(2)35-11-15(13-6-5-7-17-14(13)10-30-34-17)19-22(29)32-25(33-23(19)35)31-18-9-8-16(20(27)21(18)28)26(3,4)24(36)37/h5-12H,1-4H3,(H,30,34)(H,36,37)(H3,29,31,32,33).

What are the key properties of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid?

2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 505.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 134448412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).