N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride

C28H33Cl2N7O — CID 121272219

IUPACN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride
SMILESCl.Clc1ccc(Nc2cc(-c3ccc4ncn(CCCN5CCCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H32ClN7O.ClH/c29-22-5-7-23(8-6-22)31-27-19-25(32-28(33-27)35-14-16-37-17-15-35)21-4-9-24-26(18-21)36(20-30-24)13-3-12-34-10-1-2-11-34;/h4-9,18-20H,1-3,10-17H2,(H,31,32,33);1H
InChIKeyHEZIBZRTFCATQY-UHFFFAOYSA-N
MW554.53 g/mol
LogP5.63
Rot. Bonds8

About N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride

N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride (PubChem CID 121272219) has the molecular formula C28H33Cl2N7O and a molecular weight of 554.53 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride
PubChem CID121272219
Molecular FormulaC28H33Cl2N7O
Molecular Weight554.53 g/mol
Exact Mass553.21
IUPAC NameN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride
SMILESCl.Clc1ccc(Nc2cc(-c3ccc4ncn(CCCN5CCCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H32ClN7O.ClH/c29-22-5-7-23(8-6-22)31-27-19-25(32-28(33-27)35-14-16-37-17-15-35)21-4-9-24-26(18-21)36(20-30-24)13-3-12-34-10-1-2-11-34;/h4-9,18-20H,1-3,10-17H2,(H,31,32,33);1H
InChIKeyHEZIBZRTFCATQY-UHFFFAOYSA-N
XLogP5.63
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride (CID 121272219) is N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride is Cl.Clc1ccc(Nc2cc(-c3ccc4ncn(CCCN5CCCC5)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride?
The InChIKey is HEZIBZRTFCATQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O.ClH/c29-22-5-7-23(8-6-22)31-27-19-25(32-28(33-27)35-14-16-37-17-15-35)21-4-9-24-26(18-21)36(20-30-24)13-3-12-34-10-1-2-11-34;/h4-9,18-20H,1-3,10-17H2,(H,31,32,33);1H.
What are the key properties of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride?
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride has a molecular weight of 554.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 121272219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).