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

C23H18ClFN8O — CID 118200122

IUPAC4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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(F)c(Cl)c2)CO3)n1
InChIInChI=1S/C23H18ClFN8O/c1-32-19(5-7-27-32)29-23-26-6-4-18(28-23)14-10-20-30-31-22-15(12-34-21(11-14)33(20)22)8-13-2-3-17(25)16(24)9-13/h2-7,9-11,15H,8,12H2,1H3,(H,26,28,29)
InChIKeyJMXUHBKNIPMAEA-UHFFFAOYSA-N
MW476.90 g/mol
LogP4.17
Rot. Bonds5

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

4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118200122) has the molecular formula C23H18ClFN8O and a molecular weight of 476.90 g/mol. Its IUPAC name is 4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118200122
Molecular FormulaC23H18ClFN8O
Molecular Weight476.90 g/mol
Exact Mass476.13
IUPAC Name4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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(F)c(Cl)c2)CO3)n1
InChIInChI=1S/C23H18ClFN8O/c1-32-19(5-7-27-32)29-23-26-6-4-18(28-23)14-10-20-30-31-22-15(12-34-21(11-14)33(20)22)8-13-2-3-17(25)16(24)9-13/h2-7,9-11,15H,8,12H2,1H3,(H,26,28,29)
InChIKeyJMXUHBKNIPMAEA-UHFFFAOYSA-N
XLogP4.17
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118200122) is 4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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(F)c(Cl)c2)CO3)n1.
What is the InChIKey of 4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is JMXUHBKNIPMAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN8O/c1-32-19(5-7-27-32)29-23-26-6-4-18(28-23)14-10-20-30-31-22-15(12-34-21(11-14)33(20)22)8-13-2-3-17(25)16(24)9-13/h2-7,9-11,15H,8,12H2,1H3,(H,26,28,29).
What are the key properties of 4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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 476.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chloro-4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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 118200122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).