4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

C22H18N6 — CID 68910111

IUPAC4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncnc(N)c1C#N)c1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/C22H18N6/c1-14(28-22-18(11-23)21(24)26-13-27-22)20-19(15-7-3-2-4-8-15)17-10-6-5-9-16(17)12-25-20/h2-10,12-14H,1H3,(H3,24,26,27,28)/t14-/m1/s1
InChIKeyVQOVHGYUMWPNTC-CQSZACIVSA-N
MW366.43 g/mol
LogP4.32
Rot. Bonds4

About 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68910111) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68910111
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncnc(N)c1C#N)c1ncc2ccccc2c1-c1ccccc1
InChIInChI=1S/C22H18N6/c1-14(28-22-18(11-23)21(24)26-13-27-22)20-19(15-7-3-2-4-8-15)17-10-6-5-9-16(17)12-25-20/h2-10,12-14H,1H3,(H3,24,26,27,28)/t14-/m1/s1
InChIKeyVQOVHGYUMWPNTC-CQSZACIVSA-N
XLogP4.32
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 68910111) is 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncnc(N)c1C#N)c1ncc2ccccc2c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VQOVHGYUMWPNTC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18N6/c1-14(28-22-18(11-23)21(24)26-13-27-22)20-19(15-7-3-2-4-8-15)17-10-6-5-9-16(17)12-25-20/h2-10,12-14H,1H3,(H3,24,26,27,28)/t14-/m1/s1.
What are the key properties of 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 366.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1R)-1-(4-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68910111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).