8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one

C18H25N7O — CID 68997052

IUPAC8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one
SMILESCc1cc(Nc2cncc(NC3CCC4CCCC(=O)NC4C3)n2)n[nH]1
InChIInChI=1S/C18H25N7O/c1-11-7-15(25-24-11)22-17-10-19-9-16(23-17)20-13-6-5-12-3-2-4-18(26)21-14(12)8-13/h7,9-10,12-14H,2-6,8H2,1H3,(H,21,26)(H3,20,22,23,24,25)
InChIKeyDFEDEFRAANEWCD-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.50
Rot. Bonds4

About 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one

8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one (PubChem CID 68997052) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one.

Molecular Properties

Compound Name8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one
PubChem CID68997052
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one
SMILESCc1cc(Nc2cncc(NC3CCC4CCCC(=O)NC4C3)n2)n[nH]1
InChIInChI=1S/C18H25N7O/c1-11-7-15(25-24-11)22-17-10-19-9-16(23-17)20-13-6-5-12-3-2-4-18(26)21-14(12)8-13/h7,9-10,12-14H,2-6,8H2,1H3,(H,21,26)(H3,20,22,23,24,25)
InChIKeyDFEDEFRAANEWCD-UHFFFAOYSA-N
XLogP2.50
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one with MolForge

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Related Compounds

6-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrazine-2,6-diamine
CID 68879370
3-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]cyclohexan-1-ol
CID 164622173
N-[2-fluoro-5-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]phenyl]methanesulfonamide
CID 68941368
2-N-cyclooctyl-6-N-methylpyrazine-2,6-diamine
CID 80785345
1-methyl-N-(5-methyl-1H-pyrazol-3-yl)piperidin-4-amine
CID 83484509
5-methyl-N-(oxan-4-yl)-1H-pyrazol-3-amine;hydrochloride
CID 67008553
methyl 1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxylate
CID 90246945
1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 90246947
N-(5-methyl-1H-pyrazol-3-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 47289727
N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine
CID 87864007
1-[2-[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110255468
[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 175185632

Frequently Asked Questions

What is the IUPAC name of 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one?
The IUPAC name of 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one (CID 68997052) is 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one.
What is the SMILES notation for 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one?
The canonical SMILES for 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one is Cc1cc(Nc2cncc(NC3CCC4CCCC(=O)NC4C3)n2)n[nH]1.
What is the InChIKey of 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one?
The InChIKey is DFEDEFRAANEWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-11-7-15(25-24-11)22-17-10-19-9-16(23-17)20-13-6-5-12-3-2-4-18(26)21-14(12)8-13/h7,9-10,12-14H,2-6,8H2,1H3,(H,21,26)(H3,20,22,23,24,25).
What are the key properties of 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one?
8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one has a molecular weight of 355.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]amino]-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-2-one is sourced from PubChem (CID 68997052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).