N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide

C22H23N7O2 — CID 118977027

IUPACN-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc2c(N3CCC(NC(C)=O)C3)nc(Nc3ccc(N)c(C#N)c3)nc2c1
InChIInChI=1S/C22H23N7O2/c1-13(30)25-16-7-8-29(12-16)21-18-5-4-17(31-2)10-20(18)27-22(28-21)26-15-3-6-19(24)14(9-15)11-23/h3-6,9-10,16H,7-8,12,24H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyYJMQVWOXPIMSNP-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.55
Rot. Bonds5

About N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide

N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 118977027) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID118977027
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc2c(N3CCC(NC(C)=O)C3)nc(Nc3ccc(N)c(C#N)c3)nc2c1
InChIInChI=1S/C22H23N7O2/c1-13(30)25-16-7-8-29(12-16)21-18-5-4-17(31-2)10-20(18)27-22(28-21)26-15-3-6-19(24)14(9-15)11-23/h3-6,9-10,16H,7-8,12,24H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyYJMQVWOXPIMSNP-UHFFFAOYSA-N
XLogP2.55
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 140708712
N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976857
N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332227
2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile
CID 172778086
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977362
N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976895
2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile
CID 141430956
N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977226
N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977285
N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977339
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977340
N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
CID 118977058

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide (CID 118977027) is N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide is COc1ccc2c(N3CCC(NC(C)=O)C3)nc(Nc3ccc(N)c(C#N)c3)nc2c1.
What is the InChIKey of N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is YJMQVWOXPIMSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-13(30)25-16-7-8-29(12-16)21-18-5-4-17(31-2)10-20(18)27-22(28-21)26-15-3-6-19(24)14(9-15)11-23/h3-6,9-10,16H,7-8,12,24H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 118977027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).