6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile

C21H19N7O — CID 57405245

IUPAC6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CCC(n3c(=O)cnc4cnc5[nH]ccc5c43)CC2)nc1
InChIInChI=1S/C21H19N7O/c22-9-13-1-6-18(25-10-13)27-14-2-4-15(5-3-14)28-19(29)12-24-17-11-26-21-16(20(17)28)7-8-23-21/h1,6-8,10-12,14-15H,2-5H2,(H,23,26)(H,25,27)
InChIKeyDNBHBFCNBGDLHM-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.14
Rot. Bonds3

About 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile

6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile (PubChem CID 57405245) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile
PubChem CID57405245
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CCC(n3c(=O)cnc4cnc5[nH]ccc5c43)CC2)nc1
InChIInChI=1S/C21H19N7O/c22-9-13-1-6-18(25-10-13)27-14-2-4-15(5-3-14)28-19(29)12-24-17-11-26-21-16(20(17)28)7-8-23-21/h1,6-8,10-12,14-15H,2-5H2,(H,23,26)(H,25,27)
InChIKeyDNBHBFCNBGDLHM-UHFFFAOYSA-N
XLogP3.14
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile with MolForge

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Related Compounds

N-[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]acetamide
CID 57406279
6-[[4-(6-oxopyridazin-1-yl)cyclohexyl]amino]pyridine-3-carbonitrile
CID 126934338
6-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 24704980
13-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one
CID 57405931
6-[[4-(3-cyclopropyl-6-oxopyridazin-1-yl)cyclohexyl]amino]pyridine-3-carbonitrile
CID 126935035
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
6-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67278487
4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 15953526
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
4-[[1-(4-cyanophenyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292043
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile (CID 57405245) is 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile is N#Cc1ccc(NC2CCC(n3c(=O)cnc4cnc5[nH]ccc5c43)CC2)nc1.
What is the InChIKey of 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile?
The InChIKey is DNBHBFCNBGDLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-9-13-1-6-18(25-10-13)27-14-2-4-15(5-3-14)28-19(29)12-24-17-11-26-21-16(20(17)28)7-8-23-21/h1,6-8,10-12,14-15H,2-5H2,(H,23,26)(H,25,27).
What are the key properties of 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile?
6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile has a molecular weight of 385.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 57405245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).