N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

C21H21Cl2N7O — CID 118976857

IUPACN-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)NC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cc(Cl)ccc23)C1.Cl
InChIInChI=1S/C21H20ClN7O.ClH/c1-12(30)25-16-4-5-29(11-16)20-18-3-2-14(22)8-19(18)27-21(28-20)26-17-7-13(10-23)6-15(24)9-17;/h2-3,6-9,16H,4-5,11,24H2,1H3,(H,25,30)(H,26,27,28);1H
InChIKeyIDXDUJQEHWQEOH-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.62
Rot. Bonds4

About N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 118976857) has the molecular formula C21H21Cl2N7O and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID118976857
Molecular FormulaC21H21Cl2N7O
Molecular Weight458.35 g/mol
Exact Mass457.12
IUPAC NameN-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)NC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cc(Cl)ccc23)C1.Cl
InChIInChI=1S/C21H20ClN7O.ClH/c1-12(30)25-16-4-5-29(11-16)20-18-3-2-14(22)8-19(18)27-21(28-20)26-17-7-13(10-23)6-15(24)9-17;/h2-3,6-9,16H,4-5,11,24H2,1H3,(H,25,30)(H,26,27,28);1H
InChIKeyIDXDUJQEHWQEOH-UHFFFAOYSA-N
XLogP3.62
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 118976857) is N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is CC(=O)NC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cc(Cl)ccc23)C1.Cl.
What is the InChIKey of N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is IDXDUJQEHWQEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O.ClH/c1-12(30)25-16-4-5-29(11-16)20-18-3-2-14(22)8-19(18)27-21(28-20)26-17-7-13(10-23)6-15(24)9-17;/h2-3,6-9,16H,4-5,11,24H2,1H3,(H,25,30)(H,26,27,28);1H.
What are the key properties of N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 458.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 118976857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).