4-(5-benzyl-7-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

C24H23N9 — CID 118200120

IUPAC4-(5-benzyl-7-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
SMILESCN1CC(Cc2ccccc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H23N9/c1-31-15-18(12-16-6-4-3-5-7-16)23-30-29-21-13-17(14-22(31)33(21)23)19-8-10-25-24(27-19)28-20-9-11-26-32(20)2/h3-11,13-14,18H,12,15H2,1-2H3,(H,25,27,28)
InChIKeySWCBDPINUHFPBA-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.44
Rot. Bonds5

About 4-(5-benzyl-7-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-benzyl-7-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 118200120) has the molecular formula C24H23N9 and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-(5-benzyl-7-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-benzyl-7-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 CID118200120
Molecular FormulaC24H23N9
Molecular Weight437.51 g/mol
Exact Mass437.21
IUPAC Name4-(5-benzyl-7-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
SMILESCN1CC(Cc2ccccc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23
InChIInChI=1S/C24H23N9/c1-31-15-18(12-16-6-4-3-5-7-16)23-30-29-21-13-17(14-22(31)33(21)23)19-8-10-25-24(27-19)28-20-9-11-26-32(20)2/h3-11,13-14,18H,12,15H2,1-2H3,(H,25,27,28)
InChIKeySWCBDPINUHFPBA-UHFFFAOYSA-N
XLogP3.44
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(5-benzyl-7-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-benzyl-7-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-benzyl-7-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 118200120) is 4-(5-benzyl-7-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-benzyl-7-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-benzyl-7-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 CN1CC(Cc2ccccc2)c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)cc1n23.
What is the InChIKey of 4-(5-benzyl-7-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 SWCBDPINUHFPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9/c1-31-15-18(12-16-6-4-3-5-7-16)23-30-29-21-13-17(14-22(31)33(21)23)19-8-10-25-24(27-19)28-20-9-11-26-32(20)2/h3-11,13-14,18H,12,15H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(5-benzyl-7-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-benzyl-7-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 437.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-7-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 118200120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).