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

C36H37N11O2 — CID 18354393

IUPAC3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-phenylpiperazine-1-carboxamide
SMILESCC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)C1CN(C(=O)Nc2ccccc2)CCN1C
InChIInChI=1S/C36H37N11O2/c1-23(32-20-46(17-16-45(32)2)36(49)41-26-9-4-3-5-10-26)40-35-43-29(27-11-7-6-8-25(27)21-48)19-33(44-35)47-22-39-30-18-24(12-13-31(30)47)28-14-15-38-34(37)42-28/h3-15,18-19,22-23,32,48H,16-17,20-21H2,1-2H3,(H,41,49)(H2,37,38,42)(H,40,43,44)
InChIKeyWFZGFSFPQUKRLB-UHFFFAOYSA-N
MW655.77 g/mol
LogP4.66
Rot. Bonds8

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

3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-phenylpiperazine-1-carboxamide (PubChem CID 18354393) has the molecular formula C36H37N11O2 and a molecular weight of 655.77 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]-4-methyl-N-phenylpiperazine-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]-4-methyl-N-phenylpiperazine-1-carboxamide
PubChem CID18354393
Molecular FormulaC36H37N11O2
Molecular Weight655.77 g/mol
Exact Mass655.31
IUPAC Name3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-phenylpiperazine-1-carboxamide
SMILESCC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)C1CN(C(=O)Nc2ccccc2)CCN1C
InChIInChI=1S/C36H37N11O2/c1-23(32-20-46(17-16-45(32)2)36(49)41-26-9-4-3-5-10-26)40-35-43-29(27-11-7-6-8-25(27)21-48)19-33(44-35)47-22-39-30-18-24(12-13-31(30)47)28-14-15-38-34(37)42-28/h3-15,18-19,22-23,32,48H,16-17,20-21H2,1-2H3,(H,41,49)(H2,37,38,42)(H,40,43,44)
InChIKeyWFZGFSFPQUKRLB-UHFFFAOYSA-N
XLogP4.66
TPSA163.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-phenylpiperazine-1-carboxamide with MolForge

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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]-4-methyl-N-phenylpiperazine-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]-4-methyl-N-phenylpiperazine-1-carboxamide (CID 18354393) is 3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-phenylpiperazine-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]-4-methyl-N-phenylpiperazine-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]-4-methyl-N-phenylpiperazine-1-carboxamide is CC(Nc1nc(-c2ccccc2CO)cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)n1)C1CN(C(=O)Nc2ccccc2)CCN1C.
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]-4-methyl-N-phenylpiperazine-1-carboxamide?
The InChIKey is WFZGFSFPQUKRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N11O2/c1-23(32-20-46(17-16-45(32)2)36(49)41-26-9-4-3-5-10-26)40-35-43-29(27-11-7-6-8-25(27)21-48)19-33(44-35)47-22-39-30-18-24(12-13-31(30)47)28-14-15-38-34(37)42-28/h3-15,18-19,22-23,32,48H,16-17,20-21H2,1-2H3,(H,41,49)(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]-4-methyl-N-phenylpiperazine-1-carboxamide?
3-[1-[[4-[5-(2-aminopyrimidin-4-yl)benzimidazol-1-yl]-6-[2-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-4-methyl-N-phenylpiperazine-1-carboxamide has a molecular weight of 655.77 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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]-4-methyl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 18354393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).