2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane

C24H40N6O — CID 156872317

IUPAC2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane
SMILESC.CCN(CC1CCCCC1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1
InChIInChI=1S/C23H36N6O.CH4/c1-2-28(14-18-6-4-3-5-7-18)22-20-10-13-29(23(20)26-17-25-22)15-19-8-11-27(12-9-19)16-21(24)30;/h10,13,17-19H,2-9,11-12,14-16H2,1H3,(H2,24,30);1H4
InChIKeyDTXGOOFVJRCGEJ-UHFFFAOYSA-N
MW428.63 g/mol
LogP3.67
Rot. Bonds8

About 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane

2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane (PubChem CID 156872317) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane.

Molecular Properties

Compound Name2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane
PubChem CID156872317
Molecular FormulaC24H40N6O
Molecular Weight428.63 g/mol
Exact Mass428.33
IUPAC Name2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane
SMILESC.CCN(CC1CCCCC1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1
InChIInChI=1S/C23H36N6O.CH4/c1-2-28(14-18-6-4-3-5-7-18)22-20-10-13-29(23(20)26-17-25-22)15-19-8-11-27(12-9-19)16-21(24)30;/h10,13,17-19H,2-9,11-12,14-16H2,1H3,(H2,24,30);1H4
InChIKeyDTXGOOFVJRCGEJ-UHFFFAOYSA-N
XLogP3.67
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane with MolForge

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Related Compounds

2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane
CID 156872287
2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872050
cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
CID 165008683
1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 165077153
2-[(3S,4S)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026933
2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872058
2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872134
2-[4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872059
2-[(3R)-4-[[4-[ethyl-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156871990
2-[(3S,4S)-4-[[4-[ethyl-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026926
N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane
CID 156872232
2-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane?
The IUPAC name of 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane (CID 156872317) is 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane.
What is the SMILES notation for 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane?
The canonical SMILES for 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane is C.CCN(CC1CCCCC1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane?
The InChIKey is DTXGOOFVJRCGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O.CH4/c1-2-28(14-18-6-4-3-5-7-18)22-20-10-13-29(23(20)26-17-25-22)15-19-8-11-27(12-9-19)16-21(24)30;/h10,13,17-19H,2-9,11-12,14-16H2,1H3,(H2,24,30);1H4.
What are the key properties of 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane?
2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane has a molecular weight of 428.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane is sourced from PubChem (CID 156872317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).