4-[5-[(3-fluoro-4-methoxyphenyl)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

C24H21FN8O2 — CID 118146163

IUPAC4-[5-[(3-fluoro-4-methoxyphenyl)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
SMILESCOc1ccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)cc1F
InChIInChI=1S/C24H21FN8O2/c1-32-20(6-8-27-32)29-24-26-7-5-18(28-24)15-11-21-30-31-23-16(13-35-22(12-15)33(21)23)9-14-3-4-19(34-2)17(25)10-14/h3-8,10-12,16H,9,13H2,1-2H3,(H,26,28,29)
InChIKeyUBFJRUBIZJZSQZ-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.53
Rot. Bonds6

About 4-[5-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 118146163) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 4-[5-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 CID118146163
Molecular FormulaC24H21FN8O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name4-[5-[(3-fluoro-4-methoxyphenyl)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
SMILESCOc1ccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)cc1F
InChIInChI=1S/C24H21FN8O2/c1-32-20(6-8-27-32)29-24-26-7-5-18(28-24)15-11-21-30-31-23-16(13-35-22(12-15)33(21)23)9-14-3-4-19(34-2)17(25)10-14/h3-8,10-12,16H,9,13H2,1-2H3,(H,26,28,29)
InChIKeyUBFJRUBIZJZSQZ-UHFFFAOYSA-N
XLogP3.53
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 118146163) is 4-[5-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 COc1ccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)cc1F.
What is the InChIKey of 4-[5-[(3-fluoro-4-methoxyphenyl)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 UBFJRUBIZJZSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-32-20(6-8-27-32)29-24-26-7-5-18(28-24)15-11-21-30-31-23-16(13-35-22(12-15)33(21)23)9-14-3-4-19(34-2)17(25)10-14/h3-8,10-12,16H,9,13H2,1-2H3,(H,26,28,29).
What are the key properties of 4-[5-[(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)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 472.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluoro-4-methoxyphenyl)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 118146163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).