N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C27H30ClN7O3 — CID 147731482

About N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 147731482) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• PubChem CID: 147731482
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• SMILES: C=CC(=O)CCC(=O)Nc1cc(Cl)cc(NC(=O)c2cnc(NCCc3ccncc3)nc2NCCC)c1
• InChI: InChI=1S/C27H30ClN7O3/c1-3-10-30-25-23(17-32-27(35-25)31-13-9-18-7-11-29-12-8-18)26(38)34-21-15-19(28)14-20(16-21)33-24(37)6-5-22(36)4-2/h4,7-8,11-12,14-17H,2-3,5-6,9-10,13H2,1H3,(H,33,37)(H,34,38)(H2,30,31,32,35)
• InChIKey: GYMZPFQUCBHXQQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 138.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
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 N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 147731482) is N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is C=CC(=O)CCC(=O)Nc1cc(Cl)cc(NC(=O)c2cnc(NCCc3ccncc3)nc2NCCC)c1.

What is the InChIKey of N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The InChIKey is GYMZPFQUCBHXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-3-10-30-25-23(17-32-27(35-25)31-13-9-18-7-11-29-12-8-18)26(38)34-21-15-19(28)14-20(16-21)33-24(37)6-5-22(36)4-2/h4,7-8,11-12,14-17H,2-3,5-6,9-10,13H2,1H3,(H,33,37)(H,34,38)(H2,30,31,32,35).

What are the key properties of N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 4.73, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 147731482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).