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

C18H16ClN7O — CID 67124412

IUPAC2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N
InChIInChI=1S/C18H16ClN7O/c1-22-18(27)11-7-10-3-2-4-13(19)15(10)26-14(11)5-6-23-17-12(8-20)16(21)24-9-25-17/h2-4,7,9H,5-6H2,1H3,(H,22,27)(H3,21,23,24,25)
InChIKeyBXKHWAGBOSPSGK-UHFFFAOYSA-N
MW381.83 g/mol
LogP2.15
Rot. Bonds5

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

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide (PubChem CID 67124412) has the molecular formula C18H16ClN7O and a molecular weight of 381.83 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide
PubChem CID67124412
Molecular FormulaC18H16ClN7O
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide
SMILESCNC(=O)c1cc2cccc(Cl)c2nc1CCNc1ncnc(N)c1C#N
InChIInChI=1S/C18H16ClN7O/c1-22-18(27)11-7-10-3-2-4-13(19)15(10)26-14(11)5-6-23-17-12(8-20)16(21)24-9-25-17/h2-4,7,9H,5-6H2,1H3,(H,22,27)(H3,21,23,24,25)
InChIKeyBXKHWAGBOSPSGK-UHFFFAOYSA-N
XLogP2.15
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 52.15
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-methylquinoline-3-carboxamide?
The IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide (CID 67124412) is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide?
The canonical SMILES for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide is CNC(=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-methylquinoline-3-carboxamide?
The InChIKey is BXKHWAGBOSPSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O/c1-22-18(27)11-7-10-3-2-4-13(19)15(10)26-14(11)5-6-23-17-12(8-20)16(21)24-9-25-17/h2-4,7,9H,5-6H2,1H3,(H,22,27)(H3,21,23,24,25).
What are the key properties of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide?
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-methylquinoline-3-carboxamide has a molecular weight of 381.83 g/mol, XLogP of 2.15, 5 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-methylquinoline-3-carboxamide is sourced from PubChem (CID 67124412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).