4-[5-[(4-chloro-3-fluorophenyl)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

C23H19ClFN9 — CID 136996837

IUPAC4-[5-[(4-chloro-3-fluorophenyl)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
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(Cl)c(F)c2)CN3)n1
InChIInChI=1S/C23H19ClFN9/c1-33-19(5-7-28-33)30-23-26-6-4-18(29-23)14-10-20-27-12-15(22-32-31-21(11-14)34(20)22)8-13-2-3-16(24)17(25)9-13/h2-7,9-11,15,27H,8,12H2,1H3,(H,26,29,30)
InChIKeyONTYTFWHLKAMFE-UHFFFAOYSA-N
MW475.92 g/mol
LogP4.21
Rot. Bonds5

About 4-[5-[(4-chloro-3-fluorophenyl)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]-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 136996837) has the molecular formula C23H19ClFN9 and a molecular weight of 475.92 g/mol. Its IUPAC name is 4-[5-[(4-chloro-3-fluorophenyl)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]-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 CID136996837
Molecular FormulaC23H19ClFN9
Molecular Weight475.92 g/mol
Exact Mass475.14
IUPAC Name4-[5-[(4-chloro-3-fluorophenyl)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
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(Cl)c(F)c2)CN3)n1
InChIInChI=1S/C23H19ClFN9/c1-33-19(5-7-28-33)30-23-26-6-4-18(29-23)14-10-20-27-12-15(22-32-31-21(11-14)34(20)22)8-13-2-3-16(24)17(25)9-13/h2-7,9-11,15,27H,8,12H2,1H3,(H,26,29,30)
InChIKeyONTYTFWHLKAMFE-UHFFFAOYSA-N
XLogP4.21
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(4-chloro-3-fluorophenyl)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]-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]-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 136996837) is 4-[5-[(4-chloro-3-fluorophenyl)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]-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]-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 Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(Cl)c(F)c2)CN3)n1.
What is the InChIKey of 4-[5-[(4-chloro-3-fluorophenyl)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 ONTYTFWHLKAMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN9/c1-33-19(5-7-28-33)30-23-26-6-4-18(29-23)14-10-20-27-12-15(22-32-31-21(11-14)34(20)22)8-13-2-3-16(24)17(25)9-13/h2-7,9-11,15,27H,8,12H2,1H3,(H,26,29,30).
What are the key properties of 4-[5-[(4-chloro-3-fluorophenyl)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]-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 475.92 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-3-fluorophenyl)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 136996837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).