N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C28H34N8O3 — CID 90051827

About N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 90051827) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• PubChem CID: 90051827
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• SMILES: C=CC(=O)NC(C)(C)C(=O)Nc1cccc(NC(=O)c2cnc(NCCc3ccncc3)nc2NCCC)c1
• InChI: InChI=1S/C28H34N8O3/c1-5-13-30-24-22(18-32-27(35-24)31-16-12-19-10-14-29-15-11-19)25(38)33-20-8-7-9-21(17-20)34-26(39)28(3,4)36-23(37)6-2/h6-11,14-15,17-18H,2,5,12-13,16H2,1,3-4H3,(H,33,38)(H,34,39)(H,36,37)(H2,30,31,32,35)
• InChIKey: SOUUIVFTQJKBQY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 150.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
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-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 90051827) is N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is C=CC(=O)NC(C)(C)C(=O)Nc1cccc(NC(=O)c2cnc(NCCc3ccncc3)nc2NCCC)c1.

What is the InChIKey of N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The InChIKey is SOUUIVFTQJKBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-5-13-30-24-22(18-32-27(35-24)31-16-12-19-10-14-29-15-11-19)25(38)33-20-8-7-9-21(17-20)34-26(39)28(3,4)36-23(37)6-2/h6-11,14-15,17-18H,2,5,12-13,16H2,1,3-4H3,(H,33,38)(H,34,39)(H,36,37)(H2,30,31,32,35).

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

N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 3.62, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90051827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).