4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C24H22FN9 — CID 118146079

IUPAC4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCN1CC(Cc2ccc(F)cc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H22FN9/c1-32-14-17(11-15-3-5-18(25)6-4-15)23-31-30-21-12-16(13-22(32)34(21)23)19-7-9-26-24(28-19)29-20-8-10-27-33(20)2/h3-10,12-13,17H,11,14H2,1-2H3,(H,26,28,29)
InChIKeyPWUZCFONSJCRHA-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.58
Rot. Bonds5

About 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118146079) has the molecular formula C24H22FN9 and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118146079
Molecular FormulaC24H22FN9
Molecular Weight455.50 g/mol
Exact Mass455.20
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCN1CC(Cc2ccc(F)cc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H22FN9/c1-32-14-17(11-15-3-5-18(25)6-4-15)23-31-30-21-12-16(13-22(32)34(21)23)19-7-9-26-24(28-19)29-20-8-10-27-33(20)2/h3-10,12-13,17H,11,14H2,1-2H3,(H,26,28,29)
InChIKeyPWUZCFONSJCRHA-UHFFFAOYSA-N
XLogP3.58
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118146079) is 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CN1CC(Cc2ccc(F)cc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is PWUZCFONSJCRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9/c1-32-14-17(11-15-3-5-18(25)6-4-15)23-31-30-21-12-16(13-22(32)34(21)23)19-7-9-26-24(28-19)29-20-8-10-27-33(20)2/h3-10,12-13,17H,11,14H2,1-2H3,(H,26,28,29).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 455.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118146079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).