2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide

C19H18ClN7O2 — CID 67124466

IUPAC2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide
SMILESN#Cc1c(N)ncnc1NCCc1nc2c(Cl)cccc2cc1C(=O)NCCO
InChIInChI=1S/C19H18ClN7O2/c20-14-3-1-2-11-8-12(19(29)24-6-7-28)15(27-16(11)14)4-5-23-18-13(9-21)17(22)25-10-26-18/h1-3,8,10,28H,4-7H2,(H,24,29)(H3,22,23,25,26)
InChIKeyWYPPTQLIOPUAOX-UHFFFAOYSA-N
MW411.85 g/mol
LogP1.51
Rot. Bonds7

About 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide (PubChem CID 67124466) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide
PubChem CID67124466
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide
SMILESN#Cc1c(N)ncnc1NCCc1nc2c(Cl)cccc2cc1C(=O)NCCO
InChIInChI=1S/C19H18ClN7O2/c20-14-3-1-2-11-8-12(19(29)24-6-7-28)15(27-16(11)14)4-5-23-18-13(9-21)17(22)25-10-26-18/h1-3,8,10,28H,4-7H2,(H,24,29)(H3,22,23,25,26)
InChIKeyWYPPTQLIOPUAOX-UHFFFAOYSA-N
XLogP1.51
TPSA149.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide?
The IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide (CID 67124466) is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide is N#Cc1c(N)ncnc1NCCc1nc2c(Cl)cccc2cc1C(=O)NCCO.
What is the InChIKey of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide?
The InChIKey is WYPPTQLIOPUAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c20-14-3-1-2-11-8-12(19(29)24-6-7-28)15(27-16(11)14)4-5-23-18-13(9-21)17(22)25-10-26-18/h1-3,8,10,28H,4-7H2,(H,24,29)(H3,22,23,25,26).
What are the key properties of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide?
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(2-hydroxyethyl)quinoline-3-carboxamide is sourced from PubChem (CID 67124466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).