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

C29H35N7O3 — CID 152813449

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

N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 152813449) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• PubChem CID: 152813449
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• SMILES: C=CC(=O)CCC(=O)Nc1cc(NC(=O)c2cnc(NCCc3ccncc3)nc2NCCC)c(C)cc1C
• InChI: InChI=1S/C29H35N7O3/c1-5-12-31-27-23(18-33-29(36-27)32-15-11-21-9-13-30-14-10-21)28(39)35-25-17-24(19(3)16-20(25)4)34-26(38)8-7-22(37)6-2/h6,9-10,13-14,16-18H,2,5,7-8,11-12,15H2,1,3-4H3,(H,34,38)(H,35,39)(H2,31,32,33,36)
• InChIKey: SRUWOLIIBDPREY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 138.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.69
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-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 152813449) is N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is C=CC(=O)CCC(=O)Nc1cc(NC(=O)c2cnc(NCCc3ccncc3)nc2NCCC)c(C)cc1C.

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

The InChIKey is SRUWOLIIBDPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-5-12-31-27-23(18-33-29(36-27)32-15-11-21-9-13-30-14-10-21)28(39)35-25-17-24(19(3)16-20(25)4)34-26(38)8-7-22(37)6-2/h6,9-10,13-14,16-18H,2,5,7-8,11-12,15H2,1,3-4H3,(H,34,38)(H,35,39)(H2,31,32,33,36).

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

N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 4.69, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 152813449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).