5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile

C20H25ClN8O — CID 158813127

IUPAC5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile
SMILESCc1nc(CC2CC(Cn3nc(Cl)c(C#N)n3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C20H25ClN8O/c1-10(2)17-20(30)25-16-11(3)23-15(24-19(16)28(17)4)7-12-5-13(6-12)9-29-26-14(8-22)18(21)27-29/h10,12-13,17H,5-7,9H2,1-4H3,(H,25,30)
InChIKeyIUXXUBLNWDVEAV-UHFFFAOYSA-N
MW428.93 g/mol
LogP2.58
Rot. Bonds5

About 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile

5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile (PubChem CID 158813127) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile
PubChem CID158813127
Molecular FormulaC20H25ClN8O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile
SMILESCc1nc(CC2CC(Cn3nc(Cl)c(C#N)n3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C20H25ClN8O/c1-10(2)17-20(30)25-16-11(3)23-15(24-19(16)28(17)4)7-12-5-13(6-12)9-29-26-14(8-22)18(21)27-29/h10,12-13,17H,5-7,9H2,1-4H3,(H,25,30)
InChIKeyIUXXUBLNWDVEAV-UHFFFAOYSA-N
XLogP2.58
TPSA112.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile?
The IUPAC name of 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile (CID 158813127) is 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile is Cc1nc(CC2CC(Cn3nc(Cl)c(C#N)n3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile?
The InChIKey is IUXXUBLNWDVEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8O/c1-10(2)17-20(30)25-16-11(3)23-15(24-19(16)28(17)4)7-12-5-13(6-12)9-29-26-14(8-22)18(21)27-29/h10,12-13,17H,5-7,9H2,1-4H3,(H,25,30).
What are the key properties of 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile?
5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile has a molecular weight of 428.93 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile is sourced from PubChem (CID 158813127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).