ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate

C25H21FN8O2 — CID 54673896

IUPACethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(NCc4ccccn4)nc3)cc2[nH]1
InChIInChI=1S/C25H21FN8O2/c1-2-36-25(35)34-24-32-20-11-15(10-18(22(20)33-24)21-19(26)7-5-9-28-21)16-12-29-23(30-13-16)31-14-17-6-3-4-8-27-17/h3-13H,2,14H2,1H3,(H,29,30,31)(H2,32,33,34,35)
InChIKeyACGQSSMNHZRLGW-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.80
Rot. Bonds7

About ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 54673896) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID54673896
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(NCc4ccccn4)nc3)cc2[nH]1
InChIInChI=1S/C25H21FN8O2/c1-2-36-25(35)34-24-32-20-11-15(10-18(22(20)33-24)21-19(26)7-5-9-28-21)16-12-29-23(30-13-16)31-14-17-6-3-4-8-27-17/h3-13H,2,14H2,1H3,(H,29,30,31)(H2,32,33,34,35)
InChIKeyACGQSSMNHZRLGW-UHFFFAOYSA-N
XLogP4.80
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (CID 54673896) is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(NCc4ccccn4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ACGQSSMNHZRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-2-36-25(35)34-24-32-20-11-15(10-18(22(20)33-24)21-19(26)7-5-9-28-21)16-12-29-23(30-13-16)31-14-17-6-3-4-8-27-17/h3-13H,2,14H2,1H3,(H,29,30,31)(H2,32,33,34,35).
What are the key properties of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 484.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 54673896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).