[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate

C26H24FN7O3 — CID 126496603

About [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate

[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate (PubChem CID 126496603) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
• PubChem CID: 126496603
• Molecular Formula: C26H24FN7O3
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.19
• IUPAC Name: [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
• SMILES: C=CC(=O)Nc1cccc(N(C(=O)O[C@H](C)c2ccc(F)cc2)c2ccnc(Nc3ccn(C)n3)n2)c1
• InChI: InChI=1S/C26H24FN7O3/c1-4-24(35)29-20-6-5-7-21(16-20)34(26(36)37-17(2)18-8-10-19(27)11-9-18)23-12-14-28-25(31-23)30-22-13-15-33(3)32-22/h4-17H,1H2,2-3H3,(H,29,35)(H,28,30,31,32)/t17-/m1/s1
• InChIKey: KKSTXDJHBXAFMZ-QGZVFWFLSA-N
• XLogP: 5.25
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate?

The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate (CID 126496603) is [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate.

What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate?

The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate is C=CC(=O)Nc1cccc(N(C(=O)O[C@H](C)c2ccc(F)cc2)c2ccnc(Nc3ccn(C)n3)n2)c1.

What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate?

The InChIKey is KKSTXDJHBXAFMZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-4-24(35)29-20-6-5-7-21(16-20)34(26(36)37-17(2)18-8-10-19(27)11-9-18)23-12-14-28-25(31-23)30-22-13-15-33(3)32-22/h4-17H,1H2,2-3H3,(H,29,35)(H,28,30,31,32)/t17-/m1/s1.

What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate?

[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate has a molecular weight of 501.52 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate is sourced from PubChem (CID 126496603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).