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

C25H25FN8O3 — CID 11670618

IUPACethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CN4CCN(C)C(=O)C4)nc3)cc2[nH]1
InChIInChI=1S/C25H25FN8O3/c1-3-37-25(36)32-24-30-19-10-15(9-17(23(19)31-24)22-18(26)5-4-6-27-22)16-11-28-20(29-12-16)13-34-8-7-33(2)21(35)14-34/h4-6,9-12H,3,7-8,13-14H2,1-2H3,(H2,30,31,32,36)
InChIKeyGWYHQUSMZBAHNA-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.06
Rot. Bonds6

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

ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11670618) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11670618
Molecular FormulaC25H25FN8O3
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Nameethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CN4CCN(C)C(=O)C4)nc3)cc2[nH]1
InChIInChI=1S/C25H25FN8O3/c1-3-37-25(36)32-24-30-19-10-15(9-17(23(19)31-24)22-18(26)5-4-6-27-22)16-11-28-20(29-12-16)13-34-8-7-33(2)21(35)14-34/h4-6,9-12H,3,7-8,13-14H2,1-2H3,(H2,30,31,32,36)
InChIKeyGWYHQUSMZBAHNA-UHFFFAOYSA-N
XLogP3.06
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (CID 11670618) is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(CN4CCN(C)C(=O)C4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is GWYHQUSMZBAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-3-37-25(36)32-24-30-19-10-15(9-17(23(19)31-24)22-18(26)5-4-6-27-22)16-11-28-20(29-12-16)13-34-8-7-33(2)21(35)14-34/h4-6,9-12H,3,7-8,13-14H2,1-2H3,(H2,30,31,32,36).
What are the key properties of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 504.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 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-[(4-methyl-3-oxopiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11670618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).