2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C22H21N9O — CID 71577369

IUPAC2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCCc3cccnc32)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C22H21N9O/c23-20(32)17-13-25-22(29-18-8-1-4-14-5-3-9-24-19(14)18)30-21(17)28-15-6-2-7-16(12-15)31-26-10-11-27-31/h2-3,5-7,9-13,18H,1,4,8H2,(H2,23,32)(H2,25,28,29,30)
InChIKeyARGLJLQLLLDJJO-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.78
Rot. Bonds6

About 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 71577369) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID71577369
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCCc3cccnc32)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C22H21N9O/c23-20(32)17-13-25-22(29-18-8-1-4-14-5-3-9-24-19(14)18)30-21(17)28-15-6-2-7-16(12-15)31-26-10-11-27-31/h2-3,5-7,9-13,18H,1,4,8H2,(H2,23,32)(H2,25,28,29,30)
InChIKeyARGLJLQLLLDJJO-UHFFFAOYSA-N
XLogP2.78
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 71577369) is 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCCc3cccnc32)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is ARGLJLQLLLDJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c23-20(32)17-13-25-22(29-18-8-1-4-14-5-3-9-24-19(14)18)30-21(17)28-15-6-2-7-16(12-15)31-26-10-11-27-31/h2-3,5-7,9-13,18H,1,4,8H2,(H2,23,32)(H2,25,28,29,30).
What are the key properties of 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydroquinolin-8-ylamino)-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71577369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).