4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C23H22N8O2 — CID 134167115

IUPAC4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1coc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c1
InChIInChI=1S/C23H22N8O2/c1-14-9-17(33-13-14)10-15-5-8-32-21-12-16(11-20-28-29-22(15)31(20)21)18-3-6-24-23(26-18)27-19-4-7-25-30(19)2/h3-4,6-7,9,11-13,15H,5,8,10H2,1-2H3,(H,24,26,27)
InChIKeyWGRVCRKYQIXOAK-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.67
Rot. Bonds5

About 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 134167115) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID134167115
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1coc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c1
InChIInChI=1S/C23H22N8O2/c1-14-9-17(33-13-14)10-15-5-8-32-21-12-16(11-20-28-29-22(15)31(20)21)18-3-6-24-23(26-18)27-19-4-7-25-30(19)2/h3-4,6-7,9,11-13,15H,5,8,10H2,1-2H3,(H,24,26,27)
InChIKeyWGRVCRKYQIXOAK-UHFFFAOYSA-N
XLogP3.67
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 134167115) is 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cc1coc(CC2CCOc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)c1.
What is the InChIKey of 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is WGRVCRKYQIXOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-14-9-17(33-13-14)10-15-5-8-32-21-12-16(11-20-28-29-22(15)31(20)21)18-3-6-24-23(26-18)27-19-4-7-25-30(19)2/h3-4,6-7,9,11-13,15H,5,8,10H2,1-2H3,(H,24,26,27).
What are the key properties of 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 442.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 134167115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).