4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C25H22ClN7 — CID 118200130

IUPAC4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n4c(ncc4c2)C(Cc2ccc(Cl)cc2)CN3)ccn1
InChIInChI=1S/C25H22ClN7/c1-32-23(7-9-30-32)31-22-12-17(6-8-27-22)18-11-21-15-29-25-19(14-28-24(13-18)33(21)25)10-16-2-4-20(26)5-3-16/h2-9,11-13,15,19,28H,10,14H2,1H3,(H,27,31)
InChIKeyNPEILFMOKRCSEO-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.28
Rot. Bonds5

About 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine

4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 118200130) has the molecular formula C25H22ClN7 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID118200130
Molecular FormulaC25H22ClN7
Molecular Weight455.95 g/mol
Exact Mass455.16
IUPAC Name4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n4c(ncc4c2)C(Cc2ccc(Cl)cc2)CN3)ccn1
InChIInChI=1S/C25H22ClN7/c1-32-23(7-9-30-32)31-22-12-17(6-8-27-22)18-11-21-15-29-25-19(14-28-24(13-18)33(21)25)10-16-2-4-20(26)5-3-16/h2-9,11-13,15,19,28H,10,14H2,1H3,(H,27,31)
InChIKeyNPEILFMOKRCSEO-UHFFFAOYSA-N
XLogP5.28
TPSA72.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 118200130) is 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is Cn1nccc1Nc1cc(-c2cc3n4c(ncc4c2)C(Cc2ccc(Cl)cc2)CN3)ccn1.
What is the InChIKey of 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is NPEILFMOKRCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7/c1-32-23(7-9-30-32)31-22-12-17(6-8-27-22)18-11-21-15-29-25-19(14-28-24(13-18)33(21)25)10-16-2-4-20(26)5-3-16/h2-9,11-13,15,19,28H,10,14H2,1H3,(H,27,31).
What are the key properties of 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 455.95 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-[(4-chlorophenyl)methyl]-2,9,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 118200130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).