6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide

C29H28ClN7O2 — CID 56961527

IUPAC6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCc1nc2c(C(=O)N(C)c3ccc(CN4CCOCC4)cc3)cc(Nc3ncc4cccc(Cl)c4n3)cc2[nH]1
InChIInChI=1S/C29H28ClN7O2/c1-18-32-25-15-21(34-29-31-16-20-4-3-5-24(30)26(20)35-29)14-23(27(25)33-18)28(38)36(2)22-8-6-19(7-9-22)17-37-10-12-39-13-11-37/h3-9,14-16H,10-13,17H2,1-2H3,(H,32,33)(H,31,34,35)
InChIKeyIJCJOYIUSXUDHP-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.32
Rot. Bonds6

About 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide

6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 56961527) has the molecular formula C29H28ClN7O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID56961527
Molecular FormulaC29H28ClN7O2
Molecular Weight542.04 g/mol
Exact Mass541.20
IUPAC Name6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCc1nc2c(C(=O)N(C)c3ccc(CN4CCOCC4)cc3)cc(Nc3ncc4cccc(Cl)c4n3)cc2[nH]1
InChIInChI=1S/C29H28ClN7O2/c1-18-32-25-15-21(34-29-31-16-20-4-3-5-24(30)26(20)35-29)14-23(27(25)33-18)28(38)36(2)22-8-6-19(7-9-22)17-37-10-12-39-13-11-37/h3-9,14-16H,10-13,17H2,1-2H3,(H,32,33)(H,31,34,35)
InChIKeyIJCJOYIUSXUDHP-UHFFFAOYSA-N
XLogP5.32
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-2-methyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazole-4-carboxamide
CID 56961741
4-methyl-N-[2-methyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]oxane-4-carboxamide
CID 142717111
[2-cyclopropyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 142717116
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-methyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazol-4-yl]urea
CID 56961746
4-(cyclobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 169088857
[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 175357427
4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine
CID 174830349
methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate
CID 142414768
4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
2-N-(1H-indazol-6-yl)-8-methyl-7-N-(2-morpholin-4-ylethyl)quinazoline-2,7-diamine
CID 59615277
2-[[5-chloro-2-[[2-(pyrrolidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
CID 154640722
N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90023649

Frequently Asked Questions

What is the IUPAC name of 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide (CID 56961527) is 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide is Cc1nc2c(C(=O)N(C)c3ccc(CN4CCOCC4)cc3)cc(Nc3ncc4cccc(Cl)c4n3)cc2[nH]1.
What is the InChIKey of 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is IJCJOYIUSXUDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O2/c1-18-32-25-15-21(34-29-31-16-20-4-3-5-24(30)26(20)35-29)14-23(27(25)33-18)28(38)36(2)22-8-6-19(7-9-22)17-37-10-12-39-13-11-37/h3-9,14-16H,10-13,17H2,1-2H3,(H,32,33)(H,31,34,35).
What are the key properties of 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide?
6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 542.04 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 56961527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).