3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

C24H24N6 — CID 138580554

IUPAC3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
SMILESCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cccc5c4CNCC5)n3)cc21
InChIInChI=1S/C24H24N6/c1-24(2)14-28-22-17(12-25)10-16(11-19(22)24)20-7-9-27-23(29-20)30-21-5-3-4-15-6-8-26-13-18(15)21/h3-5,7,9-11,26,28H,6,8,13-14H2,1-2H3,(H,27,29,30)
InChIKeyNGLAFMJKTGPGTE-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.11
Rot. Bonds3

About 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580554) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
PubChem CID138580554
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
SMILESCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cccc5c4CNCC5)n3)cc21
InChIInChI=1S/C24H24N6/c1-24(2)14-28-22-17(12-25)10-16(11-19(22)24)20-7-9-27-23(29-20)30-21-5-3-4-15-6-8-26-13-18(15)21/h3-5,7,9-11,26,28H,6,8,13-14H2,1-2H3,(H,27,29,30)
InChIKeyNGLAFMJKTGPGTE-UHFFFAOYSA-N
XLogP4.11
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (CID 138580554) is 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is CC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cccc5c4CNCC5)n3)cc21.
What is the InChIKey of 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The InChIKey is NGLAFMJKTGPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6/c1-24(2)14-28-22-17(12-25)10-16(11-19(22)24)20-7-9-27-23(29-20)30-21-5-3-4-15-6-8-26-13-18(15)21/h3-5,7,9-11,26,28H,6,8,13-14H2,1-2H3,(H,27,29,30).
What are the key properties of 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile has a molecular weight of 396.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).