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2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

C25H26N8O — CID 171755641

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cccc(N4CCCC4=O)n3)n2)cc2c1CN(C)CC2
InChIInChI=1S/C25H26N8O/c1-16-11-19(12-17-8-10-32(2)15-20(16)17)28-25-27-14-18(13-26)24(31-25)30-21-5-3-6-22(29-21)33-9-4-7-23(33)34/h3,5-6,11-12,14H,4,7-10,15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyCTMQREINADELTG-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.65
Rot. Bonds5

About 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 171755641) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID171755641
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cccc(N4CCCC4=O)n3)n2)cc2c1CN(C)CC2
InChIInChI=1S/C25H26N8O/c1-16-11-19(12-17-8-10-32(2)15-20(16)17)28-25-27-14-18(13-26)24(31-25)30-21-5-3-6-22(29-21)33-9-4-7-23(33)34/h3,5-6,11-12,14H,4,7-10,15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyCTMQREINADELTG-UHFFFAOYSA-N
XLogP3.65
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 171755641) is 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is Cc1cc(Nc2ncc(C#N)c(Nc3cccc(N4CCCC4=O)n3)n2)cc2c1CN(C)CC2.
What is the InChIKey of 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is CTMQREINADELTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-16-11-19(12-17-8-10-32(2)15-20(16)17)28-25-27-14-18(13-26)24(31-25)30-21-5-3-6-22(29-21)33-9-4-7-23(33)34/h3,5-6,11-12,14H,4,7-10,15H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 454.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171755641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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