4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C20H22N4O — CID 167014311

IUPAC4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC#CC12CC3C(C)C1C(Nc1c(C(N)=O)cnc4[nH]ccc14)C3C2
InChIInChI=1S/C20H22N4O/c1-3-5-20-7-12-10(2)15(20)17(13(12)8-20)24-16-11-4-6-22-19(11)23-9-14(16)18(21)25/h4,6,9-10,12-13,15,17H,7-8H2,1-2H3,(H2,21,25)(H2,22,23,24)
InChIKeyARYJIOUJZPCEPZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.76
Rot. Bonds3

About 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 167014311) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID167014311
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC#CC12CC3C(C)C1C(Nc1c(C(N)=O)cnc4[nH]ccc14)C3C2
InChIInChI=1S/C20H22N4O/c1-3-5-20-7-12-10(2)15(20)17(13(12)8-20)24-16-11-4-6-22-19(11)23-9-14(16)18(21)25/h4,6,9-10,12-13,15,17H,7-8H2,1-2H3,(H2,21,25)(H2,22,23,24)
InChIKeyARYJIOUJZPCEPZ-UHFFFAOYSA-N
XLogP2.76
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

4-[(5-hydroxy-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155177696
4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278172
4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 67998252
4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277869
4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291955
4-(piperidin-3-ylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67518186
4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 66924315
4-[[(1R,3R)-3-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291978
4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277273
4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792176
4-[(1-methoxy-4-tricyclo[3.3.1.02,7]non-2-enyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792274
4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278426

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 167014311) is 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC#CC12CC3C(C)C1C(Nc1c(C(N)=O)cnc4[nH]ccc14)C3C2.
What is the InChIKey of 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is ARYJIOUJZPCEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-3-5-20-7-12-10(2)15(20)17(13(12)8-20)24-16-11-4-6-22-19(11)23-9-14(16)18(21)25/h4,6,9-10,12-13,15,17H,7-8H2,1-2H3,(H2,21,25)(H2,22,23,24).
What are the key properties of 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-7-prop-1-ynyl-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 167014311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).