N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine

C26H28ClN7O — CID 138620733

IUPACN-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCN1CCCC1n1cnc2ccc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C26H28ClN7O/c1-32-10-2-3-25(32)34-17-28-21-9-4-18(15-23(21)34)22-16-24(29-20-7-5-19(27)6-8-20)31-26(30-22)33-11-13-35-14-12-33/h4-9,15-17,25H,2-3,10-14H2,1H3,(H,29,30,31)
InChIKeyWZGKFWQULFDMGT-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.95
Rot. Bonds5

About N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine

N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 138620733) has the molecular formula C26H28ClN7O and a molecular weight of 490.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID138620733
Molecular FormulaC26H28ClN7O
Molecular Weight490.01 g/mol
Exact Mass489.20
IUPAC NameN-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCN1CCCC1n1cnc2ccc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C26H28ClN7O/c1-32-10-2-3-25(32)34-17-28-21-9-4-18(15-23(21)34)22-16-24(29-20-7-5-19(27)6-8-20)31-26(30-22)33-11-13-35-14-12-33/h4-9,15-17,25H,2-3,10-14H2,1H3,(H,29,30,31)
InChIKeyWZGKFWQULFDMGT-UHFFFAOYSA-N
XLogP4.95
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine (CID 138620733) is N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine is CN1CCCC1n1cnc2ccc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is WZGKFWQULFDMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-32-10-2-3-25(32)34-17-28-21-9-4-18(15-23(21)34)22-16-24(29-20-7-5-19(27)6-8-20)31-26(30-22)33-11-13-35-14-12-33/h4-9,15-17,25H,2-3,10-14H2,1H3,(H,29,30,31).
What are the key properties of N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine?
N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 490.01 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-[3-(1-methylpyrrolidin-2-yl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 138620733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).