N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine

C22H21N5O — CID 147636008

IUPACN-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine
SMILESCOc1ccc2c(c1)CCN(c1nccc(Nc3ccc4c(c3)C=NC4)n1)C2
InChIInChI=1S/C22H21N5O/c1-28-20-5-3-17-14-27(9-7-15(17)11-20)22-24-8-6-21(26-22)25-19-4-2-16-12-23-13-18(16)10-19/h2-6,8,10-11,13H,7,9,12,14H2,1H3,(H,24,25,26)
InChIKeyGGQPYLBNSUZTFC-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.72
Rot. Bonds4

About N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine

N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine (PubChem CID 147636008) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine.

Molecular Properties

Compound NameN-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine
PubChem CID147636008
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC NameN-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine
SMILESCOc1ccc2c(c1)CCN(c1nccc(Nc3ccc4c(c3)C=NC4)n1)C2
InChIInChI=1S/C22H21N5O/c1-28-20-5-3-17-14-27(9-7-15(17)11-20)22-24-8-6-21(26-22)25-19-4-2-16-12-23-13-18(16)10-19/h2-6,8,10-11,13H,7,9,12,14H2,1H3,(H,24,25,26)
InChIKeyGGQPYLBNSUZTFC-UHFFFAOYSA-N
XLogP3.72
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine?
The IUPAC name of N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine (CID 147636008) is N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine.
What is the SMILES notation for N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine?
The canonical SMILES for N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine is COc1ccc2c(c1)CCN(c1nccc(Nc3ccc4c(c3)C=NC4)n1)C2.
What is the InChIKey of N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine?
The InChIKey is GGQPYLBNSUZTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-28-20-5-3-17-14-27(9-7-15(17)11-20)22-24-8-6-21(26-22)25-19-4-2-16-12-23-13-18(16)10-19/h2-6,8,10-11,13H,7,9,12,14H2,1H3,(H,24,25,26).
What are the key properties of N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine?
N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine has a molecular weight of 371.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1H-isoindol-5-amine is sourced from PubChem (CID 147636008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).