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

C29H22N6OS — CID 66731538

IUPACN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccsc4)c4ccccc34)cc2)n1
InChIInChI=1S/C29H22N6OS/c1-30-29-32-15-12-26(35-29)24-7-4-14-31-28(24)36-21-10-8-20(9-11-21)34-27-23-6-3-2-5-22(23)25(17-33-27)19-13-16-37-18-19/h2-18H,1H3,(H,33,34)(H,30,32,35)
InChIKeyRMNNYFHDADMOOG-UHFFFAOYSA-N
MW502.60 g/mol
LogP7.39
Rot. Bonds7

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

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine (PubChem CID 66731538) has the molecular formula C29H22N6OS and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine
PubChem CID66731538
Molecular FormulaC29H22N6OS
Molecular Weight502.60 g/mol
Exact Mass502.16
IUPAC NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccsc4)c4ccccc34)cc2)n1
InChIInChI=1S/C29H22N6OS/c1-30-29-32-15-12-26(35-29)24-7-4-14-31-28(24)36-21-10-8-20(9-11-21)34-27-23-6-3-2-5-22(23)25(17-33-27)19-13-16-37-18-19/h2-18H,1H3,(H,33,34)(H,30,32,35)
InChIKeyRMNNYFHDADMOOG-UHFFFAOYSA-N
XLogP7.39
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine?
The IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine (CID 66731538) is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine.
What is the SMILES notation for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine?
The canonical SMILES for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccsc4)c4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine?
The InChIKey is RMNNYFHDADMOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6OS/c1-30-29-32-15-12-26(35-29)24-7-4-14-31-28(24)36-21-10-8-20(9-11-21)34-27-23-6-3-2-5-22(23)25(17-33-27)19-13-16-37-18-19/h2-18H,1H3,(H,33,34)(H,30,32,35).
What are the key properties of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine?
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine has a molecular weight of 502.60 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine is sourced from PubChem (CID 66731538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).