benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate

C25H23N7O3 — CID 122316030

IUPACbenzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1
InChIInChI=1S/C25H23N7O3/c33-24(15-27-25(34)35-16-18-6-2-1-3-7-18)31-20-11-9-19(10-12-20)30-22-14-23(29-17-28-22)32-21-8-4-5-13-26-21/h1-14,17H,15-16H2,(H,27,34)(H,31,33)(H2,26,28,29,30,32)
InChIKeyRXOHQGBQNAHHLA-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.22
Rot. Bonds9

About benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate

benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate (PubChem CID 122316030) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate
PubChem CID122316030
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Namebenzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1
InChIInChI=1S/C25H23N7O3/c33-24(15-27-25(34)35-16-18-6-2-1-3-7-18)31-20-11-9-19(10-12-20)30-22-14-23(29-17-28-22)32-21-8-4-5-13-26-21/h1-14,17H,15-16H2,(H,27,34)(H,31,33)(H2,26,28,29,30,32)
InChIKeyRXOHQGBQNAHHLA-UHFFFAOYSA-N
XLogP4.22
TPSA130.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenylmethoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316019
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122317237
2-(4-chlorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315807
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816
2-pyrazol-1-yl-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316044
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 122317010
benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate
CID 122292113
2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316049
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 117085780
benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate
CID 122295713
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate (CID 122316030) is benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1.
What is the InChIKey of benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate?
The InChIKey is RXOHQGBQNAHHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c33-24(15-27-25(34)35-16-18-6-2-1-3-7-18)31-20-11-9-19(10-12-20)30-22-14-23(29-17-28-22)32-21-8-4-5-13-26-21/h1-14,17H,15-16H2,(H,27,34)(H,31,33)(H2,26,28,29,30,32).
What are the key properties of benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate?
benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate has a molecular weight of 469.51 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate is sourced from PubChem (CID 122316030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).