4-[5-[(6-methoxy-2-pyridinyl)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

C23H22N10O — CID 136996838

IUPAC4-[5-[(6-methoxy-2-pyridinyl)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
SMILESCOc1cccc(CC2CNc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)n1
InChIInChI=1S/C23H22N10O/c1-32-18(7-9-26-32)29-23-24-8-6-17(28-23)14-11-19-25-13-15(22-31-30-20(12-14)33(19)22)10-16-4-3-5-21(27-16)34-2/h3-9,11-12,15,25H,10,13H2,1-2H3,(H,24,28,29)
InChIKeyKOZHHDFAHIWUGX-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.82
Rot. Bonds6

About 4-[5-[(6-methoxy-2-pyridinyl)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-[(6-methoxy-2-pyridinyl)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 136996838) has the molecular formula C23H22N10O and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[5-[(6-methoxy-2-pyridinyl)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-[(6-methoxy-2-pyridinyl)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 CID136996838
Molecular FormulaC23H22N10O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name4-[5-[(6-methoxy-2-pyridinyl)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
SMILESCOc1cccc(CC2CNc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)n1
InChIInChI=1S/C23H22N10O/c1-32-18(7-9-26-32)29-23-24-8-6-17(28-23)14-11-19-25-13-15(22-31-30-20(12-14)33(19)22)10-16-4-3-5-21(27-16)34-2/h3-9,11-12,15,25H,10,13H2,1-2H3,(H,24,28,29)
InChIKeyKOZHHDFAHIWUGX-UHFFFAOYSA-N
XLogP2.82
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[5-[(6-methoxy-2-pyridinyl)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-[(6-methoxy-2-pyridinyl)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-[(6-methoxy-2-pyridinyl)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 136996838) is 4-[5-[(6-methoxy-2-pyridinyl)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-[(6-methoxy-2-pyridinyl)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-[(6-methoxy-2-pyridinyl)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 COc1cccc(CC2CNc3cc(-c4ccnc(Nc5ccnn5C)n4)cc4nnc2n34)n1.
What is the InChIKey of 4-[5-[(6-methoxy-2-pyridinyl)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 KOZHHDFAHIWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N10O/c1-32-18(7-9-26-32)29-23-24-8-6-17(28-23)14-11-19-25-13-15(22-31-30-20(12-14)33(19)22)10-16-4-3-5-21(27-16)34-2/h3-9,11-12,15,25H,10,13H2,1-2H3,(H,24,28,29).
What are the key properties of 4-[5-[(6-methoxy-2-pyridinyl)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-[(6-methoxy-2-pyridinyl)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 454.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-methoxy-2-pyridinyl)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 136996838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).