N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide

C23H21ClN6O2 — CID 90413503

IUPACN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)c1cncnc1
InChIInChI=1S/C23H21ClN6O2/c24-19-11-27-22(29-23(31)17-9-25-13-26-10-17)8-18(19)16-1-2-20-21(7-16)30(14-28-20)12-15-3-5-32-6-4-15/h1-2,7-11,13-15H,3-6,12H2,(H,27,29,31)
InChIKeyJWWMPKNSULDXCC-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.22
Rot. Bonds5

About N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide

N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide (PubChem CID 90413503) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide
PubChem CID90413503
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC NameN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)c1cncnc1
InChIInChI=1S/C23H21ClN6O2/c24-19-11-27-22(29-23(31)17-9-25-13-26-10-17)8-18(19)16-1-2-20-21(7-16)30(14-28-20)12-15-3-5-32-6-4-15/h1-2,7-11,13-15H,3-6,12H2,(H,27,29,31)
InChIKeyJWWMPKNSULDXCC-UHFFFAOYSA-N
XLogP4.22
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide (CID 90413503) is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide is O=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)c1cncnc1.
What is the InChIKey of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide?
The InChIKey is JWWMPKNSULDXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-19-11-27-22(29-23(31)17-9-25-13-26-10-17)8-18(19)16-1-2-20-21(7-16)30(14-28-20)12-15-3-5-32-6-4-15/h1-2,7-11,13-15H,3-6,12H2,(H,27,29,31).
What are the key properties of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide?
N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90413503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).