N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C19H17ClFN7O2S — CID 162368309

IUPACN-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIInChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-8-23-19)10-24-14-7-9-22-17(26-14)18-25-13-6-5-12(20)15(21)16(13)27-18/h3-9H,10H2,1-2H3,(H,25,27)(H,22,24,26)
InChIKeyWBFJDKLBAAHKIL-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.22
Rot. Bonds6

About N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 162368309) has the molecular formula C19H17ClFN7O2S and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID162368309
Molecular FormulaC19H17ClFN7O2S
Molecular Weight461.91 g/mol
Exact Mass461.08
IUPAC NameN-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIInChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-8-23-19)10-24-14-7-9-22-17(26-14)18-25-13-6-5-12(20)15(21)16(13)27-18/h3-9H,10H2,1-2H3,(H,25,27)(H,22,24,26)
InChIKeyWBFJDKLBAAHKIL-UHFFFAOYSA-N
XLogP3.22
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 162368309) is N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is WBFJDKLBAAHKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-8-23-19)10-24-14-7-9-22-17(26-14)18-25-13-6-5-12(20)15(21)16(13)27-18/h3-9H,10H2,1-2H3,(H,25,27)(H,22,24,26).
What are the key properties of N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 461.91 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162368309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).