2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile

C21H21N7O — CID 175712462

IUPAC2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1ncc2c(n1)n(C1CCC(C#N)CC1)c(=O)n2C
InChIInChI=1S/C21H21N7O/c1-13-4-3-5-15(11-23)18(13)25-20-24-12-17-19(26-20)28(21(29)27(17)2)16-8-6-14(10-22)7-9-16/h3-5,12,14,16H,6-9H2,1-2H3,(H,24,25,26)
InChIKeyPIIOXLHWRCDNQU-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.31
Rot. Bonds3

About 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile

2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile (PubChem CID 175712462) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
PubChem CID175712462
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1ncc2c(n1)n(C1CCC(C#N)CC1)c(=O)n2C
InChIInChI=1S/C21H21N7O/c1-13-4-3-5-15(11-23)18(13)25-20-24-12-17-19(26-20)28(21(29)27(17)2)16-8-6-14(10-22)7-9-16/h3-5,12,14,16H,6-9H2,1-2H3,(H,24,25,26)
InChIKeyPIIOXLHWRCDNQU-UHFFFAOYSA-N
XLogP3.31
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile?
The IUPAC name of 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile (CID 175712462) is 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1Nc1ncc2c(n1)n(C1CCC(C#N)CC1)c(=O)n2C.
What is the InChIKey of 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile?
The InChIKey is PIIOXLHWRCDNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13-4-3-5-15(11-23)18(13)25-20-24-12-17-19(26-20)28(21(29)27(17)2)16-8-6-14(10-22)7-9-16/h3-5,12,14,16H,6-9H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile?
2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile has a molecular weight of 387.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 175712462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).