4-[(5R)-5-benzyl-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

C23H21N9 — CID 136982503

IUPAC4-[(5R)-5-benzyl-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
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)[C@H](Cc2ccccc2)CN3)n1
InChIInChI=1S/C23H21N9/c1-31-19(8-10-26-31)28-23-24-9-7-18(27-23)16-12-20-25-14-17(11-15-5-3-2-4-6-15)22-30-29-21(13-16)32(20)22/h2-10,12-13,17,25H,11,14H2,1H3,(H,24,27,28)/t17-/m1/s1
InChIKeyBANNDVQQTGYFLM-QGZVFWFLSA-N
MW423.48 g/mol
LogP3.42
Rot. Bonds5

About 4-[(5R)-5-benzyl-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-[(5R)-5-benzyl-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 136982503) has the molecular formula C23H21N9 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[(5R)-5-benzyl-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-[(5R)-5-benzyl-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 CID136982503
Molecular FormulaC23H21N9
Molecular Weight423.48 g/mol
Exact Mass423.19
IUPAC Name4-[(5R)-5-benzyl-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
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)[C@H](Cc2ccccc2)CN3)n1
InChIInChI=1S/C23H21N9/c1-31-19(8-10-26-31)28-23-24-9-7-18(27-23)16-12-20-25-14-17(11-15-5-3-2-4-6-15)22-30-29-21(13-16)32(20)22/h2-10,12-13,17,25H,11,14H2,1H3,(H,24,27,28)/t17-/m1/s1
InChIKeyBANNDVQQTGYFLM-QGZVFWFLSA-N
XLogP3.42
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(5R)-5-benzyl-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-[(5R)-5-benzyl-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-[(5R)-5-benzyl-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 136982503) is 4-[(5R)-5-benzyl-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-[(5R)-5-benzyl-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-[(5R)-5-benzyl-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 Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)[C@H](Cc2ccccc2)CN3)n1.
What is the InChIKey of 4-[(5R)-5-benzyl-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 BANNDVQQTGYFLM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21N9/c1-31-19(8-10-26-31)28-23-24-9-7-18(27-23)16-12-20-25-14-17(11-15-5-3-2-4-6-15)22-30-29-21(13-16)32(20)22/h2-10,12-13,17,25H,11,14H2,1H3,(H,24,27,28)/t17-/m1/s1.
What are the key properties of 4-[(5R)-5-benzyl-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-[(5R)-5-benzyl-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 423.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5-benzyl-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 136982503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).