N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine

C27H30ClN7O2 — CID 121272171

IUPACN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine
SMILESClc1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C27H30ClN7O2/c28-21-2-4-22(5-3-21)30-26-18-24(31-27(32-26)34-11-15-37-16-12-34)20-1-6-23-25(17-20)35(19-29-23)8-7-33-9-13-36-14-10-33/h1-6,17-19H,7-16H2,(H,30,31,32)
InChIKeyXNWMFTHFWIDSBI-UHFFFAOYSA-N
MW520.04 g/mol
LogP4.06
Rot. Bonds7

About N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine

N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine (PubChem CID 121272171) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine
PubChem CID121272171
Molecular FormulaC27H30ClN7O2
Molecular Weight520.04 g/mol
Exact Mass519.21
IUPAC NameN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine
SMILESClc1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C27H30ClN7O2/c28-21-2-4-22(5-3-21)30-26-18-24(31-27(32-26)34-11-15-37-16-12-34)20-1-6-23-25(17-20)35(19-29-23)8-7-33-9-13-36-14-10-33/h1-6,17-19H,7-16H2,(H,30,31,32)
InChIKeyXNWMFTHFWIDSBI-UHFFFAOYSA-N
XLogP4.06
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.04
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Diphenyl purine derivative 4
CID 72712999
N2-trans-(4-Amino-cyclohexyl)-N6-(4-morpholin-4-ylmethyl-phenyl)-9-phenyl-9H-purine-2,6-diamine
CID 24762173
N-(2-chloro-6-methylphenyl)-12-morpholin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9908658
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine
CID 24788599
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,6-naphthyridin-5-amine
CID 24789011
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-[(2R)-2-methylmorpholin-4-yl]-1,6-naphthyridin-5-amine
CID 49840814
2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
8-chloro-N-(3-morpholinopropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 661700
Benzimidazole deriv. 6
CID 5329406
3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
CID 49800150
3-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea
CID 155529389
4-morpholino-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 10006162

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine (CID 121272171) is N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine is Clc1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine?
The InChIKey is XNWMFTHFWIDSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c28-21-2-4-22(5-3-21)30-26-18-24(31-27(32-26)34-11-15-37-16-12-34)20-1-6-23-25(17-20)35(19-29-23)8-7-33-9-13-36-14-10-33/h1-6,17-19H,7-16H2,(H,30,31,32).
What are the key properties of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine?
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine has a molecular weight of 520.04 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 121272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).