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

C17H17N9O — CID 134171716

IUPAC6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(N)CCO3)n1
InChIInChI=1S/C17H17N9O/c1-25-13(3-6-20-25)22-17-19-5-2-12(21-17)10-8-14-23-24-16-11(18)4-7-27-15(9-10)26(14)16/h2-3,5-6,8-9,11H,4,7,18H2,1H3,(H,19,21,22)
InChIKeyFHCFTHRBVCBSKQ-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.45
Rot. Bonds3

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

6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine (PubChem CID 134171716) has the molecular formula C17H17N9O and a molecular weight of 363.39 g/mol. Its IUPAC name is 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine.

Molecular Properties

Compound Name6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine
PubChem CID134171716
Molecular FormulaC17H17N9O
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(N)CCO3)n1
InChIInChI=1S/C17H17N9O/c1-25-13(3-6-20-25)22-17-19-5-2-12(21-17)10-8-14-23-24-16-11(18)4-7-27-15(9-10)26(14)16/h2-3,5-6,8-9,11H,4,7,18H2,1H3,(H,19,21,22)
InChIKeyFHCFTHRBVCBSKQ-UHFFFAOYSA-N
XLogP1.45
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine?
The IUPAC name of 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine (CID 134171716) is 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine.
What is the SMILES notation for 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine?
The canonical SMILES for 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine is Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(N)CCO3)n1.
What is the InChIKey of 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine?
The InChIKey is FHCFTHRBVCBSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N9O/c1-25-13(3-6-20-25)22-17-19-5-2-12(21-17)10-8-14-23-24-16-11(18)4-7-27-15(9-10)26(14)16/h2-3,5-6,8-9,11H,4,7,18H2,1H3,(H,19,21,22).
What are the key properties of 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine?
6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine has a molecular weight of 363.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-12-amine is sourced from PubChem (CID 134171716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).