N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide

C24H27N7O — CID 118977058

IUPACN-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
SMILESCCCCC(=O)N[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1
InChIInChI=1S/C24H27N7O/c1-2-3-8-22(32)27-18-9-10-31(15-18)23-20-6-4-5-7-21(20)29-24(30-23)28-19-12-16(14-25)11-17(26)13-19/h4-7,11-13,18H,2-3,8-10,15,26H2,1H3,(H,27,32)(H,28,29,30)/t18-/m0/s1
InChIKeyGYIZHNJNOLGQJV-SFHVURJKSA-N
MW429.53 g/mol
LogP3.71
Rot. Bonds7

About N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide

N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide (PubChem CID 118977058) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
PubChem CID118977058
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC NameN-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
SMILESCCCCC(=O)N[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1
InChIInChI=1S/C24H27N7O/c1-2-3-8-22(32)27-18-9-10-31(15-18)23-20-6-4-5-7-21(20)29-24(30-23)28-19-12-16(14-25)11-17(26)13-19/h4-7,11-13,18H,2-3,8-10,15,26H2,1H3,(H,27,32)(H,28,29,30)/t18-/m0/s1
InChIKeyGYIZHNJNOLGQJV-SFHVURJKSA-N
XLogP3.71
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.71
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-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
CID 118977191
[(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
3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 118977143
3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 118977260
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
N-(1-phenylpyrrolidin-3-yl)pentanamide
CID 110479420
N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 140708712
4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
CID 118976923
N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977179
N-[(3R)-1-[2-(3-amino-5-cyanoanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977253

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide?
The IUPAC name of N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide (CID 118977058) is N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide.
What is the SMILES notation for N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide?
The canonical SMILES for N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide is CCCCC(=O)N[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1.
What is the InChIKey of N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide?
The InChIKey is GYIZHNJNOLGQJV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N7O/c1-2-3-8-22(32)27-18-9-10-31(15-18)23-20-6-4-5-7-21(20)29-24(30-23)28-19-12-16(14-25)11-17(26)13-19/h4-7,11-13,18H,2-3,8-10,15,26H2,1H3,(H,27,32)(H,28,29,30)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide?
N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide has a molecular weight of 429.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide is sourced from PubChem (CID 118977058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).