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

C28H32ClN7O2 — CID 121272375

IUPACN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine
SMILESClc1ccc(Nc2cc(-c3ccc4ncn(CCCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H32ClN7O2/c29-22-3-5-23(6-4-22)31-27-19-25(32-28(33-27)35-12-16-38-17-13-35)21-2-7-24-26(18-21)36(20-30-24)9-1-8-34-10-14-37-15-11-34/h2-7,18-20H,1,8-17H2,(H,31,32,33)
InChIKeyYLLCHWRQYKAVOV-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.45
Rot. Bonds8

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

N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine (PubChem CID 121272375) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine
PubChem CID121272375
Molecular FormulaC28H32ClN7O2
Molecular Weight534.06 g/mol
Exact Mass533.23
IUPAC NameN-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine
SMILESClc1ccc(Nc2cc(-c3ccc4ncn(CCCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C28H32ClN7O2/c29-22-3-5-23(6-4-22)31-27-19-25(32-28(33-27)35-12-16-38-17-13-35)21-2-7-24-26(18-21)36(20-30-24)9-1-8-34-10-14-37-15-11-34/h2-7,18-20H,1,8-17H2,(H,31,32,33)
InChIKeyYLLCHWRQYKAVOV-UHFFFAOYSA-N
XLogP4.45
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.45
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-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine (CID 121272375) is N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine is Clc1ccc(Nc2cc(-c3ccc4ncn(CCCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine?
The InChIKey is YLLCHWRQYKAVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c29-22-3-5-23(6-4-22)31-27-19-25(32-28(33-27)35-12-16-38-17-13-35)21-2-7-24-26(18-21)36(20-30-24)9-1-8-34-10-14-37-15-11-34/h2-7,18-20H,1,8-17H2,(H,31,32,33).
What are the key properties of N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine?
N-(4-chlorophenyl)-2-morpholin-4-yl-6-[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine has a molecular weight of 534.06 g/mol, XLogP of 4.45, 8 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-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 121272375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).