N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide

C27H27FN8O2 — CID 146662667

IUPACN-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
SMILES[H]/N=C(\c1ccc(NC(C)=O)cc1)c1c(N)ncnc1NC(CC)c1nc2ccc(F)cc2c(=O)n1C1CC1
InChIInChI=1S/C27H27FN8O2/c1-3-20(26-35-21-11-6-16(28)12-19(21)27(38)36(26)18-9-10-18)34-25-22(24(30)31-13-32-25)23(29)15-4-7-17(8-5-15)33-14(2)37/h4-8,11-13,18,20,29H,3,9-10H2,1-2H3,(H,33,37)(H3,30,31,32,34)/b29-23+
InChIKeyYLGJPWPCLKMPOS-BYNJWEBRSA-N
MW514.57 g/mol
LogP4.18
Rot. Bonds8

About N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide

N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide (PubChem CID 146662667) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
PubChem CID146662667
Molecular FormulaC27H27FN8O2
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC NameN-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
SMILES[H]/N=C(\c1ccc(NC(C)=O)cc1)c1c(N)ncnc1NC(CC)c1nc2ccc(F)cc2c(=O)n1C1CC1
InChIInChI=1S/C27H27FN8O2/c1-3-20(26-35-21-11-6-16(28)12-19(21)27(38)36(26)18-9-10-18)34-25-22(24(30)31-13-32-25)23(29)15-4-7-17(8-5-15)33-14(2)37/h4-8,11-13,18,20,29H,3,9-10H2,1-2H3,(H,33,37)(H3,30,31,32,34)/b29-23+
InChIKeyYLGJPWPCLKMPOS-BYNJWEBRSA-N
XLogP4.18
TPSA151.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide (CID 146662667) is N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide is [H]/N=C(\c1ccc(NC(C)=O)cc1)c1c(N)ncnc1NC(CC)c1nc2ccc(F)cc2c(=O)n1C1CC1.
What is the InChIKey of N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
The InChIKey is YLGJPWPCLKMPOS-BYNJWEBRSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-3-20(26-35-21-11-6-16(28)12-19(21)27(38)36(26)18-9-10-18)34-25-22(24(30)31-13-32-25)23(29)15-4-7-17(8-5-15)33-14(2)37/h4-8,11-13,18,20,29H,3,9-10H2,1-2H3,(H,33,37)(H3,30,31,32,34)/b29-23+.
What are the key properties of N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide?
N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide has a molecular weight of 514.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide is sourced from PubChem (CID 146662667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).