(4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate

C25H22ClN7O3 — CID 126496672

About (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate

(4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate (PubChem CID 126496672) has the molecular formula C25H22ClN7O3 and a molecular weight of 503.95 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
• PubChem CID: 126496672
• Molecular Formula: C25H22ClN7O3
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.15
• IUPAC Name: (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
• SMILES: C=CC(=O)Nc1cccc(N(C(=O)OCc2ccc(Cl)cc2)c2ccnc(Nc3cnn(C)c3)n2)c1
• InChI: InChI=1S/C25H22ClN7O3/c1-3-23(34)29-19-5-4-6-21(13-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-12-27-24(31-22)30-20-14-28-32(2)15-20/h3-15H,1,16H2,2H3,(H,29,34)(H,27,30,31)
• InChIKey: LHPYSBDGZGGAGN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	5.21
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 (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate?

The IUPAC name of (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate (CID 126496672) is (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate.

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

The canonical SMILES for (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate is C=CC(=O)Nc1cccc(N(C(=O)OCc2ccc(Cl)cc2)c2ccnc(Nc3cnn(C)c3)n2)c1.

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

The InChIKey is LHPYSBDGZGGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O3/c1-3-23(34)29-19-5-4-6-21(13-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-12-27-24(31-22)30-20-14-28-32(2)15-20/h3-15H,1,16H2,2H3,(H,29,34)(H,27,30,31).

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

(4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate has a molecular weight of 503.95 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate is sourced from PubChem (CID 126496672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).