4-[5-[(4-chloro-3-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

C24H21ClFN9 — CID 118146400

IUPAC4-[5-[(4-chloro-3-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(Cl)c(F)c2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H21ClFN9/c1-33-13-16(9-14-3-4-17(25)18(26)10-14)23-32-31-21-11-15(12-22(33)35(21)23)19-5-7-27-24(29-19)30-20-6-8-28-34(20)2/h3-8,10-12,16H,9,13H2,1-2H3,(H,27,29,30)
InChIKeyMZOYKNGILOTVCD-UHFFFAOYSA-N
MW489.95 g/mol
LogP4.23
Rot. Bonds5

About 4-[5-[(4-chloro-3-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-chloro-3-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 118146400) has the molecular formula C24H21ClFN9 and a molecular weight of 489.95 g/mol. Its IUPAC name is 4-[5-[(4-chloro-3-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-chloro-3-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 CID118146400
Molecular FormulaC24H21ClFN9
Molecular Weight489.95 g/mol
Exact Mass489.16
IUPAC Name4-[5-[(4-chloro-3-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(Cl)c(F)c2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H21ClFN9/c1-33-13-16(9-14-3-4-17(25)18(26)10-14)23-32-31-21-11-15(12-22(33)35(21)23)19-5-7-27-24(29-19)30-20-6-8-28-34(20)2/h3-8,10-12,16H,9,13H2,1-2H3,(H,27,29,30)
InChIKeyMZOYKNGILOTVCD-UHFFFAOYSA-N
XLogP4.23
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(4-chloro-3-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-chloro-3-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-chloro-3-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 118146400) is 4-[5-[(4-chloro-3-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-chloro-3-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-chloro-3-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(Cl)c(F)c2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23.
What is the InChIKey of 4-[5-[(4-chloro-3-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 MZOYKNGILOTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN9/c1-33-13-16(9-14-3-4-17(25)18(26)10-14)23-32-31-21-11-15(12-22(33)35(21)23)19-5-7-27-24(29-19)30-20-6-8-28-34(20)2/h3-8,10-12,16H,9,13H2,1-2H3,(H,27,29,30).
What are the key properties of 4-[5-[(4-chloro-3-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-chloro-3-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 489.95 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-3-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 118146400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).