2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile

C22H25N7O — CID 172778086

IUPAC2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile
SMILESCCN[C@H]1CCN(c2nc(Nc3ccc(N)c(C#N)c3)nc3c(OC)cccc23)C1
InChIInChI=1S/C22H25N7O/c1-3-25-16-9-10-29(13-16)21-17-5-4-6-19(30-2)20(17)27-22(28-21)26-15-7-8-18(24)14(11-15)12-23/h4-8,11,16,25H,3,9-10,13,24H2,1-2H3,(H,26,27,28)/t16-/m0/s1
InChIKeyNWLLJHHJPSRWOU-INIZCTEOSA-N
MW403.49 g/mol
LogP3.02
Rot. Bonds6

About 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile

2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile (PubChem CID 172778086) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile
PubChem CID172778086
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile
SMILESCCN[C@H]1CCN(c2nc(Nc3ccc(N)c(C#N)c3)nc3c(OC)cccc23)C1
InChIInChI=1S/C22H25N7O/c1-3-25-16-9-10-29(13-16)21-17-5-4-6-19(30-2)20(17)27-22(28-21)26-15-7-8-18(24)14(11-15)12-23/h4-8,11,16,25H,3,9-10,13,24H2,1-2H3,(H,26,27,28)/t16-/m0/s1
InChIKeyNWLLJHHJPSRWOU-INIZCTEOSA-N
XLogP3.02
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.02
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-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977027
3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
CID 118977191
N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332227
3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 118977260
5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride
CID 121332244
4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
CID 118976923
5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
CID 121292792
N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 140708712
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
CID 21476467
4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
CID 21476477
N-[1-[2-(3-amino-5-cyanoanilino)-8-methylquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977092
2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 121332321

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile (CID 172778086) is 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile is CCN[C@H]1CCN(c2nc(Nc3ccc(N)c(C#N)c3)nc3c(OC)cccc23)C1.
What is the InChIKey of 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile?
The InChIKey is NWLLJHHJPSRWOU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O/c1-3-25-16-9-10-29(13-16)21-17-5-4-6-19(30-2)20(17)27-22(28-21)26-15-7-8-18(24)14(11-15)12-23/h4-8,11,16,25H,3,9-10,13,24H2,1-2H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile?
2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile has a molecular weight of 403.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 172778086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).