4-[5-[(4-chlorophenyl)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

C23H19ClN8O — CID 118146158

IUPAC4-[5-[(4-chlorophenyl)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(Cl)cc2)CO3)n1
InChIInChI=1S/C23H19ClN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22-16(13-33-21(12-15)32(20)22)10-14-2-4-17(24)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,25,27,28)
InChIKeyZLEVNWIIMIGTDQ-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.04
Rot. Bonds5

About 4-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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 118146158) has the molecular formula C23H19ClN8O and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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 CID118146158
Molecular FormulaC23H19ClN8O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC Name4-[5-[(4-chlorophenyl)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(Cl)cc2)CO3)n1
InChIInChI=1S/C23H19ClN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22-16(13-33-21(12-15)32(20)22)10-14-2-4-17(24)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,25,27,28)
InChIKeyZLEVNWIIMIGTDQ-UHFFFAOYSA-N
XLogP4.04
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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 118146158) is 4-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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(Cl)cc2)CO3)n1.
What is the InChIKey of 4-[5-[(4-chlorophenyl)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 ZLEVNWIIMIGTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22-16(13-33-21(12-15)32(20)22)10-14-2-4-17(24)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,25,27,28).
What are the key properties of 4-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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 458.91 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)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 118146158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).