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

C29H24N6OS — CID 66731539

IUPAC2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(N3C=C(c4ccsc4)c4ccccc4C3N)cc2)n1
InChIInChI=1S/C29H24N6OS/c1-31-29-33-15-12-26(34-29)24-7-4-14-32-28(24)36-21-10-8-20(9-11-21)35-17-25(19-13-16-37-18-19)22-5-2-3-6-23(22)27(35)30/h2-18,27H,30H2,1H3,(H,31,33,34)
InChIKeyKLVCRSTVGFDYEV-UHFFFAOYSA-N
MW504.62 g/mol
LogP6.30
Rot. Bonds6

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

2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine (PubChem CID 66731539) has the molecular formula C29H24N6OS and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine.

Molecular Properties

Compound Name2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine
PubChem CID66731539
Molecular FormulaC29H24N6OS
Molecular Weight504.62 g/mol
Exact Mass504.17
IUPAC Name2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(N3C=C(c4ccsc4)c4ccccc4C3N)cc2)n1
InChIInChI=1S/C29H24N6OS/c1-31-29-33-15-12-26(34-29)24-7-4-14-32-28(24)36-21-10-8-20(9-11-21)35-17-25(19-13-16-37-18-19)22-5-2-3-6-23(22)27(35)30/h2-18,27H,30H2,1H3,(H,31,33,34)
InChIKeyKLVCRSTVGFDYEV-UHFFFAOYSA-N
XLogP6.30
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine?
The IUPAC name of 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine (CID 66731539) is 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine.
What is the SMILES notation for 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine?
The canonical SMILES for 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(N3C=C(c4ccsc4)c4ccccc4C3N)cc2)n1.
What is the InChIKey of 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine?
The InChIKey is KLVCRSTVGFDYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6OS/c1-31-29-33-15-12-26(34-29)24-7-4-14-32-28(24)36-21-10-8-20(9-11-21)35-17-25(19-13-16-37-18-19)22-5-2-3-6-23(22)27(35)30/h2-18,27H,30H2,1H3,(H,31,33,34).
What are the key properties of 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine?
2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine has a molecular weight of 504.62 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-yl-1H-isoquinolin-1-amine is sourced from PubChem (CID 66731539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).