2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide

C43H33ClFN9O3 — CID 144500683

IUPAC2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide
SMILESCOc1ccc2nc(-c3cccnc3C)nc(Nc3cc(Cl)c(F)c(-c4cnc(C)c(-c5nc(Nc6ccccc6C(N)=O)c6cc(OC)ccc6n5)c4)c3)c2c1
InChIInChI=1S/C43H33ClFN9O3/c1-22-28(9-7-15-47-22)40-51-36-13-11-26(56-3)19-32(36)42(53-40)49-25-17-31(38(45)34(44)18-25)24-16-30(23(2)48-21-24)41-52-37-14-12-27(57-4)20-33(37)43(54-41)50-35-10-6-5-8-29(35)39(46)55/h5-21H,1-4H3,(H2,46,55)(H,49,51,53)(H,50,52,54)
InChIKeyDMRLXBWPDJKNFV-UHFFFAOYSA-N
MW778.25 g/mol
LogP9.38
Rot. Bonds10

About 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide

2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide (PubChem CID 144500683) has the molecular formula C43H33ClFN9O3 and a molecular weight of 778.25 g/mol. Its IUPAC name is 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide
PubChem CID144500683
Molecular FormulaC43H33ClFN9O3
Molecular Weight778.25 g/mol
Exact Mass777.24
IUPAC Name2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide
SMILESCOc1ccc2nc(-c3cccnc3C)nc(Nc3cc(Cl)c(F)c(-c4cnc(C)c(-c5nc(Nc6ccccc6C(N)=O)c6cc(OC)ccc6n5)c4)c3)c2c1
InChIInChI=1S/C43H33ClFN9O3/c1-22-28(9-7-15-47-22)40-51-36-13-11-26(56-3)19-32(36)42(53-40)49-25-17-31(38(45)34(44)18-25)24-16-30(23(2)48-21-24)41-52-37-14-12-27(57-4)20-33(37)43(54-41)50-35-10-6-5-8-29(35)39(46)55/h5-21H,1-4H3,(H2,46,55)(H,49,51,53)(H,50,52,54)
InChIKeyDMRLXBWPDJKNFV-UHFFFAOYSA-N
XLogP9.38
TPSA162.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.25
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-amino-N-(1-((5-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272105
4-amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-fluoroisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272147
4-amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)-6-(2-hydroxyethoxy)quinazoline-8-carboxamide
CID 163272188
4-amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)-6-hydroxyquinazoline-8-carboxamide
CID 163272240
4-amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272282
4-amino-N-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)-6-(2-morpholinoethoxy)quinazoline-8-carboxamide
CID 167052653
6-chloro-N-[4-({[6-methoxy-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]nicotinamide
CID 25024934
N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide
CID 171349185
4-[4-(6-chloro-2-methoxyacridin-9-yl)piperazin-1-yl]-N-(4-fluorophenyl)pyrimidin-2-amine
CID 155812806
N-(3-chloro-4-fluorophenyl)-4-[(6,7-dimethoxyquinazolin-4-yl)amino]pyridine-3-carboxamide
CID 139238081
N-(3-chloro-4-fluorophenyl)-1-[(4-methoxyphenyl)amino]isoquinoline-4-carboxamide
CID 22422135
4-[[2-(5-chloro-2-fluorophenyl)-7-[(4-methoxyphenyl)methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
CID 11856494

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide (CID 144500683) is 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide is COc1ccc2nc(-c3cccnc3C)nc(Nc3cc(Cl)c(F)c(-c4cnc(C)c(-c5nc(Nc6ccccc6C(N)=O)c6cc(OC)ccc6n5)c4)c3)c2c1.
What is the InChIKey of 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
The InChIKey is DMRLXBWPDJKNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33ClFN9O3/c1-22-28(9-7-15-47-22)40-51-36-13-11-26(56-3)19-32(36)42(53-40)49-25-17-31(38(45)34(44)18-25)24-16-30(23(2)48-21-24)41-52-37-14-12-27(57-4)20-33(37)43(54-41)50-35-10-6-5-8-29(35)39(46)55/h5-21H,1-4H3,(H2,46,55)(H,49,51,53)(H,50,52,54).
What are the key properties of 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide has a molecular weight of 778.25 g/mol, XLogP of 9.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[3-chloro-2-fluoro-5-[[6-methoxy-2-(2-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-2-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 144500683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).