5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine

C21H25N5O — CID 95882888

IUPAC5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
SMILESCN(Cc1cnc(NC[C@H]2CCCO2)nc1)Cc1cccc2cnccc12
InChIInChI=1S/C21H25N5O/c1-26(15-18-5-2-4-17-12-22-8-7-20(17)18)14-16-10-23-21(24-11-16)25-13-19-6-3-9-27-19/h2,4-5,7-8,10-12,19H,3,6,9,13-15H2,1H3,(H,23,24,25)/t19-/m1/s1
InChIKeyUMMBEMKLLNCWBV-LJQANCHMSA-N
MW363.46 g/mol
LogP3.25
Rot. Bonds7

About 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine

5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine (PubChem CID 95882888) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
PubChem CID95882888
Molecular FormulaC21H25N5O
Molecular Weight363.46 g/mol
Exact Mass363.21
IUPAC Name5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
SMILESCN(Cc1cnc(NC[C@H]2CCCO2)nc1)Cc1cccc2cnccc12
InChIInChI=1S/C21H25N5O/c1-26(15-18-5-2-4-17-12-22-8-7-20(17)18)14-16-10-23-21(24-11-16)25-13-19-6-3-9-27-19/h2,4-5,7-8,10-12,19H,3,6,9,13-15H2,1H3,(H,23,24,25)/t19-/m1/s1
InChIKeyUMMBEMKLLNCWBV-LJQANCHMSA-N
XLogP3.25
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine (CID 95882888) is 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine is CN(Cc1cnc(NC[C@H]2CCCO2)nc1)Cc1cccc2cnccc12.
What is the InChIKey of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?
The InChIKey is UMMBEMKLLNCWBV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N5O/c1-26(15-18-5-2-4-17-12-22-8-7-20(17)18)14-16-10-23-21(24-11-16)25-13-19-6-3-9-27-19/h2,4-5,7-8,10-12,19H,3,6,9,13-15H2,1H3,(H,23,24,25)/t19-/m1/s1.
What are the key properties of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine?
5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 363.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 95882888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).