[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride

C24H28ClN7O2 — CID 86566786

IUPAC[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride
SMILESCC(C)(C)NC(=O)O[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1.Cl
InChIInChI=1S/C24H27N7O2.ClH/c1-24(2,3)30-23(32)33-18-8-9-31(14-18)21-19-6-4-5-7-20(19)28-22(29-21)27-17-11-15(13-25)10-16(26)12-17;/h4-7,10-12,18H,8-9,14,26H2,1-3H3,(H,30,32)(H,27,28,29);1H/t18-;/m0./s1
InChIKeyJILMKHXYXJKMDC-FERBBOLQSA-N
MW481.99 g/mol
LogP4.35
Rot. Bonds4

About [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride

[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride (PubChem CID 86566786) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride
PubChem CID86566786
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride
SMILESCC(C)(C)NC(=O)O[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1.Cl
InChIInChI=1S/C24H27N7O2.ClH/c1-24(2,3)30-23(32)33-18-8-9-31(14-18)21-19-6-4-5-7-20(19)28-22(29-21)27-17-11-15(13-25)10-16(26)12-17;/h4-7,10-12,18H,8-9,14,26H2,1-3H3,(H,30,32)(H,27,28,29);1H/t18-;/m0./s1
InChIKeyJILMKHXYXJKMDC-FERBBOLQSA-N
XLogP4.35
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 54.35
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-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
CID 118977058
3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
CID 118977191
N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976857
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
3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 118977260
3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 118977143
N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 140708712
N-[(3R)-1-[2-(3-amino-5-cyanoanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977253
N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977179
[(3S)-1-(3-chloro-4-cyano-1,2-thiazol-5-yl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 123138539
4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
CID 118976923

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride?
The IUPAC name of [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride (CID 86566786) is [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride.
What is the SMILES notation for [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride?
The canonical SMILES for [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride is CC(C)(C)NC(=O)O[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3ccccc23)C1.Cl.
What is the InChIKey of [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride?
The InChIKey is JILMKHXYXJKMDC-FERBBOLQSA-N. The full InChI is InChI=1S/C24H27N7O2.ClH/c1-24(2,3)30-23(32)33-18-8-9-31(14-18)21-19-6-4-5-7-20(19)28-22(29-21)27-17-11-15(13-25)10-16(26)12-17;/h4-7,10-12,18H,8-9,14,26H2,1-3H3,(H,30,32)(H,27,28,29);1H/t18-;/m0./s1.
What are the key properties of [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride?
[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride has a molecular weight of 481.99 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride is sourced from PubChem (CID 86566786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).