3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile

C22H25N7 — CID 118977191

IUPAC3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
SMILESCCCNC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1
InChIInChI=1S/C22H25N7/c1-2-8-25-17-7-9-29(14-17)21-19-5-3-4-6-20(19)27-22(28-21)26-18-11-15(13-23)10-16(24)12-18/h3-6,10-12,17,25H,2,7-9,14,24H2,1H3,(H,26,27,28)
InChIKeyGTASRJMOQDEMQN-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.41
Rot. Bonds6

About 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile

3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile (PubChem CID 118977191) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
PubChem CID118977191
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
SMILESCCCNC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1
InChIInChI=1S/C22H25N7/c1-2-8-25-17-7-9-29(14-17)21-19-5-3-4-6-20(19)27-22(28-21)26-18-11-15(13-23)10-16(24)12-18/h3-6,10-12,17,25H,2,7-9,14,24H2,1H3,(H,26,27,28)
InChIKeyGTASRJMOQDEMQN-UHFFFAOYSA-N
XLogP3.41
TPSA102.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 118977260
N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
CID 118977058
3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 118977143
[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride
CID 86566786
N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976857
4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
CID 118976923
4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine
CID 141430964
N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118976843
N-[1-[2-(3-amino-5-cyanoanilino)-8-methylquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977092
2-amino-5-[[4-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-8-methoxyquinazolin-2-yl]amino]benzonitrile
CID 172778086
N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 140708712
N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977179

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile?
The IUPAC name of 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile (CID 118977191) is 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile is CCCNC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1.
What is the InChIKey of 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile?
The InChIKey is GTASRJMOQDEMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-2-8-25-17-7-9-29(14-17)21-19-5-3-4-6-20(19)27-22(28-21)26-18-11-15(13-23)10-16(24)12-18/h3-6,10-12,17,25H,2,7-9,14,24H2,1H3,(H,26,27,28).
What are the key properties of 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile?
3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile has a molecular weight of 387.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile is sourced from PubChem (CID 118977191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).