1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide

C29H31ClFN5O2 — CID 146546806

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1CCN(c2cccc(CNC(=O)c3ccc4c(c3)N(Cc3c(F)cccc3Cl)C(=O)N(C)C4)c2)CC1
InChIInChI=1S/C29H31ClFN5O2/c1-33-11-13-35(14-12-33)23-6-3-5-20(15-23)17-32-28(37)21-9-10-22-18-34(2)29(38)36(27(22)16-21)19-24-25(30)7-4-8-26(24)31/h3-10,15-16H,11-14,17-19H2,1-2H3,(H,32,37)
InChIKeyOWPOEPRQRNOVKZ-UHFFFAOYSA-N
MW536.05 g/mol
LogP4.73
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide (PubChem CID 146546806) has the molecular formula C29H31ClFN5O2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide
PubChem CID146546806
Molecular FormulaC29H31ClFN5O2
Molecular Weight536.05 g/mol
Exact Mass535.22
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1CCN(c2cccc(CNC(=O)c3ccc4c(c3)N(Cc3c(F)cccc3Cl)C(=O)N(C)C4)c2)CC1
InChIInChI=1S/C29H31ClFN5O2/c1-33-11-13-35(14-12-33)23-6-3-5-20(15-23)17-32-28(37)21-9-10-22-18-34(2)29(38)36(27(22)16-21)19-24-25(30)7-4-8-26(24)31/h3-10,15-16H,11-14,17-19H2,1-2H3,(H,32,37)
InChIKeyOWPOEPRQRNOVKZ-UHFFFAOYSA-N
XLogP4.73
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide (CID 146546806) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide is CN1CCN(c2cccc(CNC(=O)c3ccc4c(c3)N(Cc3c(F)cccc3Cl)C(=O)N(C)C4)c2)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The InChIKey is OWPOEPRQRNOVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2/c1-33-11-13-35(14-12-33)23-6-3-5-20(15-23)17-32-28(37)21-9-10-22-18-34(2)29(38)36(27(22)16-21)19-24-25(30)7-4-8-26(24)31/h3-10,15-16H,11-14,17-19H2,1-2H3,(H,32,37).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide has a molecular weight of 536.05 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).