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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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).