N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C26H28N6O4 — CID 121408943

IUPACN-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1cc2c(N(C)C(=O)NCc3ccccc3)ncnc2cc1OC
InChIInChI=1S/C26H28N6O4/c1-4-23(33)32-12-8-11-21(32)25(34)30-20-13-18-19(14-22(20)36-3)28-16-29-24(18)31(2)26(35)27-15-17-9-6-5-7-10-17/h4-7,9-10,13-14,16,21H,1,8,11-12,15H2,2-3H3,(H,27,35)(H,30,34)
InChIKeyNTCFVQNUQIIMLT-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.10
Rot. Bonds7

About N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 121408943) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID121408943
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC NameN-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1cc2c(N(C)C(=O)NCc3ccccc3)ncnc2cc1OC
InChIInChI=1S/C26H28N6O4/c1-4-23(33)32-12-8-11-21(32)25(34)30-20-13-18-19(14-22(20)36-3)28-16-29-24(18)31(2)26(35)27-15-17-9-6-5-7-10-17/h4-7,9-10,13-14,16,21H,1,8,11-12,15H2,2-3H3,(H,27,35)(H,30,34)
InChIKeyNTCFVQNUQIIMLT-UHFFFAOYSA-N
XLogP3.10
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 77269586
(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332906
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
CID 67334118
(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468769
tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 121408953
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608964
1-N-benzyl-2-N-(3,5-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219752
[1-[[1-[2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 154013899
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
tert-butyl N-[1-[2,2-dimethylpropyl-[2-[[7-methoxy-4-(pyridin-2-ylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 66609220
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 121408943) is N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)Nc1cc2c(N(C)C(=O)NCc3ccccc3)ncnc2cc1OC.
What is the InChIKey of N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is NTCFVQNUQIIMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-4-23(33)32-12-8-11-21(32)25(34)30-20-13-18-19(14-22(20)36-3)28-16-29-24(18)31(2)26(35)27-15-17-9-6-5-7-10-17/h4-7,9-10,13-14,16,21H,1,8,11-12,15H2,2-3H3,(H,27,35)(H,30,34).
What are the key properties of N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 121408943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).