8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

C25H34N6O2 — CID 154117702

IUPAC8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESN#Cc1ncc2cc(CN3CCC4(CC3)CCN(C(=O)O)C4)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C25H34N6O2/c26-15-22-27-16-20-14-21(31(23(20)28-22)10-6-19-4-2-1-3-5-19)17-29-11-7-25(8-12-29)9-13-30(18-25)24(32)33/h14,16,19H,1-13,17-18H2,(H,32,33)
InChIKeyIBNBLYMWZZDYDR-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.24
Rot. Bonds5

About 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (PubChem CID 154117702) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
PubChem CID154117702
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESN#Cc1ncc2cc(CN3CCC4(CC3)CCN(C(=O)O)C4)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C25H34N6O2/c26-15-22-27-16-20-14-21(31(23(20)28-22)10-6-19-4-2-1-3-5-19)17-29-11-7-25(8-12-29)9-13-30(18-25)24(32)33/h14,16,19H,1-13,17-18H2,(H,32,33)
InChIKeyIBNBLYMWZZDYDR-UHFFFAOYSA-N
XLogP4.24
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-cyclohexylethyl)-6-(2,8-diazaspiro[4.5]decan-8-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 68979221
4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid
CID 44568190
7-(2,2-dimethylpropyl)-6-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
[(5R)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42507900
[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 45201373
[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155834627
3H-benzimidazol-5-yl-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42197173
[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(3-methylfuran-2-yl)methanone
CID 45216512
4-[2-(1-hydroxycyclopropanecarbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]-5-methylpyrimidine-2-carbonitrile
CID 167790812
1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827126
6-[[4-[3-[2-(diethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834703
[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 45209392

Frequently Asked Questions

What is the IUPAC name of 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (CID 154117702) is 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is N#Cc1ncc2cc(CN3CCC4(CC3)CCN(C(=O)O)C4)n(CCC3CCCCC3)c2n1.
What is the InChIKey of 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is IBNBLYMWZZDYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c26-15-22-27-16-20-14-21(31(23(20)28-22)10-6-19-4-2-1-3-5-19)17-29-11-7-25(8-12-29)9-13-30(18-25)24(32)33/h14,16,19H,1-13,17-18H2,(H,32,33).
What are the key properties of 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 450.59 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 154117702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).