N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide

C29H30ClN5O4 — CID 91605752

IUPACN-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5ccccc5Cl)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C29H30ClN5O4/c1-18-14-19(33-28-21-15-26(37-2)27(38-3)16-24(21)31-17-32-28)8-9-25(18)39-20-10-12-35(13-11-20)29(36)34-23-7-5-4-6-22(23)30/h4-9,14-17,20H,10-13H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyWWUMNBAXQAIKIP-UHFFFAOYSA-N
MW548.04 g/mol
LogP6.43
Rot. Bonds7

About N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide

N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide (PubChem CID 91605752) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
PubChem CID91605752
Molecular FormulaC29H30ClN5O4
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC NameN-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5ccccc5Cl)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C29H30ClN5O4/c1-18-14-19(33-28-21-15-26(37-2)27(38-3)16-24(21)31-17-32-28)8-9-25(18)39-20-10-12-35(13-11-20)29(36)34-23-7-5-4-6-22(23)30/h4-9,14-17,20H,10-13H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyWWUMNBAXQAIKIP-UHFFFAOYSA-N
XLogP6.43
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide with MolForge

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Related Compounds

4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91576976
cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 11692459
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide (CID 91605752) is N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide is COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5ccccc5Cl)CC4)c(C)c3)c2cc1OC.
What is the InChIKey of N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The InChIKey is WWUMNBAXQAIKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c1-18-14-19(33-28-21-15-26(37-2)27(38-3)16-24(21)31-17-32-28)8-9-25(18)39-20-10-12-35(13-11-20)29(36)34-23-7-5-4-6-22(23)30/h4-9,14-17,20H,10-13H2,1-3H3,(H,34,36)(H,31,32,33).
What are the key properties of N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide has a molecular weight of 548.04 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 91605752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).