4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine

C28H24N6O — CID 66731434

IUPAC4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(C4CC4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H24N6O/c1-29-28-31-16-14-25(34-28)23-7-4-15-30-27(23)35-20-12-10-19(11-13-20)33-26-22-6-3-2-5-21(22)24(17-32-26)18-8-9-18/h2-7,10-18H,8-9H2,1H3,(H,32,33)(H,29,31,34)
InChIKeyPQQAPRWPXPQYON-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.54
Rot. Bonds7

About 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine

4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine (PubChem CID 66731434) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
PubChem CID66731434
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(C4CC4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H24N6O/c1-29-28-31-16-14-25(34-28)23-7-4-15-30-27(23)35-20-12-10-19(11-13-20)33-26-22-6-3-2-5-21(22)24(17-32-26)18-8-9-18/h2-7,10-18H,8-9H2,1H3,(H,32,33)(H,29,31,34)
InChIKeyPQQAPRWPXPQYON-UHFFFAOYSA-N
XLogP6.54
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
The IUPAC name of 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine (CID 66731434) is 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine.
What is the SMILES notation for 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
The canonical SMILES for 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(C4CC4)c4ccccc34)cc2)n1.
What is the InChIKey of 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
The InChIKey is PQQAPRWPXPQYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c1-29-28-31-16-14-25(34-28)23-7-4-15-30-27(23)35-20-12-10-19(11-13-20)33-26-22-6-3-2-5-21(22)24(17-32-26)18-8-9-18/h2-7,10-18H,8-9H2,1H3,(H,32,33)(H,29,31,34).
What are the key properties of 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine has a molecular weight of 460.54 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine is sourced from PubChem (CID 66731434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).