4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C27H20N8 — CID 117078762

IUPAC4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cncc6ccccc56)n4)cc3)n2)cn1
InChIInChI=1S/C27H20N8/c1-18-6-7-20(15-30-18)26-31-17-35(34-26)22-10-8-21(9-11-22)32-27-29-13-12-25(33-27)24-16-28-14-19-4-2-3-5-23(19)24/h2-17H,1H3,(H,29,32,33)
InChIKeyVGIQIWHCALZBHI-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.39
Rot. Bonds5

About 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 117078762) has the molecular formula C27H20N8 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID117078762
Molecular FormulaC27H20N8
Molecular Weight456.51 g/mol
Exact Mass456.18
IUPAC Name4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cncc6ccccc56)n4)cc3)n2)cn1
InChIInChI=1S/C27H20N8/c1-18-6-7-20(15-30-18)26-31-17-35(34-26)22-10-8-21(9-11-22)32-27-29-13-12-25(33-27)24-16-28-14-19-4-2-3-5-23(19)24/h2-17H,1H3,(H,29,32,33)
InChIKeyVGIQIWHCALZBHI-UHFFFAOYSA-N
XLogP5.39
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 117078762) is 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cncc6ccccc56)n4)cc3)n2)cn1.
What is the InChIKey of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is VGIQIWHCALZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8/c1-18-6-7-20(15-30-18)26-31-17-35(34-26)22-10-8-21(9-11-22)32-27-29-13-12-25(33-27)24-16-28-14-19-4-2-3-5-23(19)24/h2-17H,1H3,(H,29,32,33).
What are the key properties of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 456.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 117078762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).