3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide

C36H36N10O2 — CID 18332666

IUPAC3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
SMILESCC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H36N10O2/c1-23(25-9-7-17-45(20-25)36(48)41-27-10-3-2-4-11-27)40-35-43-30(28-12-6-5-8-26(28)21-47)19-33(44-35)46-22-39-31-18-24(13-14-32(31)46)29-15-16-38-34(37)42-29/h2-6,8,10-16,18-19,22-23,25,47H,7,9,17,20-21H2,1H3,(H,41,48)(H2,37,38,42)(H,40,43,44)
InChIKeyJEENPNHGFHDGAR-UHFFFAOYSA-N
MW640.75 g/mol
LogP5.76
Rot. Bonds8

About 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide

3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 18332666) has the molecular formula C36H36N10O2 and a molecular weight of 640.75 g/mol. Its IUPAC name is 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
PubChem CID18332666
Molecular FormulaC36H36N10O2
Molecular Weight640.75 g/mol
Exact Mass640.30
IUPAC Name3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
SMILESCC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C36H36N10O2/c1-23(25-9-7-17-45(20-25)36(48)41-27-10-3-2-4-11-27)40-35-43-30(28-12-6-5-8-26(28)21-47)19-33(44-35)46-22-39-31-18-24(13-14-32(31)46)29-15-16-38-34(37)42-29/h2-6,8,10-16,18-19,22-23,25,47H,7,9,17,20-21H2,1H3,(H,41,48)(H2,37,38,42)(H,40,43,44)
InChIKeyJEENPNHGFHDGAR-UHFFFAOYSA-N
XLogP5.76
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide (CID 18332666) is 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide is CC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)C1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is JEENPNHGFHDGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N10O2/c1-23(25-9-7-17-45(20-25)36(48)41-27-10-3-2-4-11-27)40-35-43-30(28-12-6-5-8-26(28)21-47)19-33(44-35)46-22-39-31-18-24(13-14-32(31)46)29-15-16-38-34(37)42-29/h2-6,8,10-16,18-19,22-23,25,47H,7,9,17,20-21H2,1H3,(H,41,48)(H2,37,38,42)(H,40,43,44).
What are the key properties of 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide?
3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 640.75 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 18332666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).