[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid

C26H28F3N8O5P — CID 67811886

About [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid

[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid (PubChem CID 67811886) has the molecular formula C26H28F3N8O5P and a molecular weight of 620.53 g/mol. Its IUPAC name is [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid
• PubChem CID: 67811886
• Molecular Formula: C26H28F3N8O5P
• Molecular Weight: 620.53 g/mol
• Exact Mass: 620.19
• IUPAC Name: [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid
• SMILES: CNC(=O)c1nc(-c2cnn(CCCO)c2)ccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C26H28F3N8O5P/c1-15-10-16(14-43(40,41)42)4-5-19(15)35-25-31-12-18(26(27,28)29)23(36-25)34-21-7-6-20(33-22(21)24(39)30-2)17-11-32-37(13-17)8-3-9-38/h4-7,10-13,38H,3,8-9,14H2,1-2H3,(H,30,39)(H2,40,41,42)(H2,31,34,35,36)
• InChIKey: CRQHOLWTCBEZKS-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 187.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid?

The IUPAC name of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid (CID 67811886) is [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid.

What is the SMILES notation for [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid?

The canonical SMILES for [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid is CNC(=O)c1nc(-c2cnn(CCCO)c2)ccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2C)ncc1C(F)(F)F.

What is the InChIKey of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid?

The InChIKey is CRQHOLWTCBEZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N8O5P/c1-15-10-16(14-43(40,41)42)4-5-19(15)35-25-31-12-18(26(27,28)29)23(36-25)34-21-7-6-20(33-22(21)24(39)30-2)17-11-32-37(13-17)8-3-9-38/h4-7,10-13,38H,3,8-9,14H2,1-2H3,(H,30,39)(H2,40,41,42)(H2,31,34,35,36).

What are the key properties of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid?

[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid has a molecular weight of 620.53 g/mol, XLogP of 3.97, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylphenyl]methylphosphonic acid is sourced from PubChem (CID 67811886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).