7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine

C19H16N6 — CID 44530477

IUPAC7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine
SMILESNc1nccc2ccc(-c3ccnc(NCc4cccnc4)n3)cc12
InChIInChI=1S/C19H16N6/c20-18-16-10-15(4-3-14(16)5-8-22-18)17-6-9-23-19(25-17)24-12-13-2-1-7-21-11-13/h1-11H,12H2,(H2,20,22)(H,23,24,25)
InChIKeyYTTRTMSFYZJJEX-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.28
Rot. Bonds4

About 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine

7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine (PubChem CID 44530477) has the molecular formula C19H16N6 and a molecular weight of 328.38 g/mol. Its IUPAC name is 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine
PubChem CID44530477
Molecular FormulaC19H16N6
Molecular Weight328.38 g/mol
Exact Mass328.14
IUPAC Name7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine
SMILESNc1nccc2ccc(-c3ccnc(NCc4cccnc4)n3)cc12
InChIInChI=1S/C19H16N6/c20-18-16-10-15(4-3-14(16)5-8-22-18)17-6-9-23-19(25-17)24-12-13-2-1-7-21-11-13/h1-11H,12H2,(H2,20,22)(H,23,24,25)
InChIKeyYTTRTMSFYZJJEX-UHFFFAOYSA-N
XLogP3.28
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine?
The IUPAC name of 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine (CID 44530477) is 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine.
What is the SMILES notation for 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine?
The canonical SMILES for 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine is Nc1nccc2ccc(-c3ccnc(NCc4cccnc4)n3)cc12.
What is the InChIKey of 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine?
The InChIKey is YTTRTMSFYZJJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6/c20-18-16-10-15(4-3-14(16)5-8-22-18)17-6-9-23-19(25-17)24-12-13-2-1-7-21-11-13/h1-11H,12H2,(H2,20,22)(H,23,24,25).
What are the key properties of 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine?
7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine has a molecular weight of 328.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine is sourced from PubChem (CID 44530477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).