4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide

C25H29N7O3 — CID 89044080

About 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide (PubChem CID 89044080) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide
• PubChem CID: 89044080
• Molecular Formula: C25H29N7O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.23
• IUPAC Name: 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide
• SMILES: [H]/N=C(/CC(N)C(=O)Nc1cccc(C(CCO)Nc2ncnc3c(C(N)=O)cccc23)c1)C1CC1
• InChI: InChI=1S/C25H29N7O3/c26-19(14-7-8-14)12-20(27)25(35)31-16-4-1-3-15(11-16)21(9-10-33)32-24-18-6-2-5-17(23(28)34)22(18)29-13-30-24/h1-6,11,13-14,20-21,26,33H,7-10,12,27H2,(H2,28,34)(H,31,35)(H,29,30,32)/b26-19-
• InChIKey: SVCGYJCVSXQWIZ-XHPQRKPJSA-N
• XLogP: 2.35
• TPSA: 180.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?

The IUPAC name of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide (CID 89044080) is 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide.

What is the SMILES notation for 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?

The canonical SMILES for 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide is [H]/N=C(/CC(N)C(=O)Nc1cccc(C(CCO)Nc2ncnc3c(C(N)=O)cccc23)c1)C1CC1.

What is the InChIKey of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?

The InChIKey is SVCGYJCVSXQWIZ-XHPQRKPJSA-N. The full InChI is InChI=1S/C25H29N7O3/c26-19(14-7-8-14)12-20(27)25(35)31-16-4-1-3-15(11-16)21(9-10-33)32-24-18-6-2-5-17(23(28)34)22(18)29-13-30-24/h1-6,11,13-14,20-21,26,33H,7-10,12,27H2,(H2,28,34)(H,31,35)(H,29,30,32)/b26-19-.

What are the key properties of 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide?

4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.35, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 89044080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).