6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

C30H31ClFN5O2 — CID 140762568

IUPAC6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C30H31ClFN5O2/c1-17-7-21(31)13-24(8-17)37-16-35-27-9-18(2)25(19-10-20(29(33)38)12-22(32)11-19)14-26(27)28(37)30(39)36(3)15-23-5-4-6-34-23/h7-14,16,23,28,34H,4-6,15H2,1-3H3,(H2,33,38)/t23-,28?/m0/s1
InChIKeyRBNJDDGRVHZDFZ-UHFKCPIBSA-N
MW548.06 g/mol
LogP5.29
Rot. Bonds6

About 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762568) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
PubChem CID140762568
Molecular FormulaC30H31ClFN5O2
Molecular Weight548.06 g/mol
Exact Mass547.22
IUPAC Name6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
SMILESCc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C30H31ClFN5O2/c1-17-7-21(31)13-24(8-17)37-16-35-27-9-18(2)25(19-10-20(29(33)38)12-22(32)11-19)14-26(27)28(37)30(39)36(3)15-23-5-4-6-34-23/h7-14,16,23,28,34H,4-6,15H2,1-3H3,(H2,33,38)/t23-,28?/m0/s1
InChIKeyRBNJDDGRVHZDFZ-UHFKCPIBSA-N
XLogP5.29
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-5-methylphenyl)-6-(3-cyanophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762459
3-(3-chloro-5-methylphenyl)-6-[3-(methanesulfonamido)phenyl]-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762484
6-(3-carbamoylphenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762493
3-(3-chloro-5-methylphenyl)-6-(3-cyano-5-fluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762500
3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-6-[3-(trifluoromethyl)phenyl]-4H-quinazoline-4-carboxamide
CID 140762502
6-(5-carbamoyl-2-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762510
3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-phenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762530
3-(3-chloro-5-methylphenyl)-6-(3,5-difluorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762533
3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762560
3-(3-chloro-5-methylphenyl)-6-(3-chlorophenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 162657212
6-(3-chlorophenyl)-N-[3-(4-chlorophenyl)propyl]-4-oxo-3H-quinazoline-7-carboxamide
CID 156788043
6-(3-chlorophenyl)-4-oxo-N-(3-phenylpropyl)-3H-quinazoline-7-carboxamide
CID 156788055

Frequently Asked Questions

What is the IUPAC name of 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The IUPAC name of 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762568) is 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The canonical SMILES for 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
The InChIKey is RBNJDDGRVHZDFZ-UHFKCPIBSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-17-7-21(31)13-24(8-17)37-16-35-27-9-18(2)25(19-10-20(29(33)38)12-22(32)11-19)14-26(27)28(37)30(39)36(3)15-23-5-4-6-34-23/h7-14,16,23,28,34H,4-6,15H2,1-3H3,(H2,33,38)/t23-,28?/m0/s1.
What are the key properties of 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?
6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 548.06 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carbamoyl-5-fluorophenyl)-3-(3-chloro-5-methylphenyl)-N,7-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).