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

C19H18ClN7O — CID 67124362

IUPAC2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide
SMILESCCNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N
InChIInChI=1S/C19H18ClN7O/c1-2-23-19(28)12-8-11-4-3-5-14(20)16(11)27-15(12)6-7-24-18-13(9-21)17(22)25-10-26-18/h3-5,8,10H,2,6-7H2,1H3,(H,23,28)(H3,22,24,25,26)
InChIKeyUPUKIDWDWLIKHM-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.54
Rot. Bonds6

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

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide (PubChem CID 67124362) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide
PubChem CID67124362
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide
SMILESCCNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N
InChIInChI=1S/C19H18ClN7O/c1-2-23-19(28)12-8-11-4-3-5-14(20)16(11)27-15(12)6-7-24-18-13(9-21)17(22)25-10-26-18/h3-5,8,10H,2,6-7H2,1H3,(H,23,28)(H3,22,24,25,26)
InChIKeyUPUKIDWDWLIKHM-UHFFFAOYSA-N
XLogP2.54
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-ethylquinoline-3-carboxamide?
The IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide (CID 67124362) is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide?
The canonical SMILES for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide is CCNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N.
What is the InChIKey of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide?
The InChIKey is UPUKIDWDWLIKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O/c1-2-23-19(28)12-8-11-4-3-5-14(20)16(11)27-15(12)6-7-24-18-13(9-21)17(22)25-10-26-18/h3-5,8,10H,2,6-7H2,1H3,(H,23,28)(H3,22,24,25,26).
What are the key properties of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide?
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-ethylquinoline-3-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-ethylquinoline-3-carboxamide is sourced from PubChem (CID 67124362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).