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

C19H17F3N8O — CID 118146465

IUPACN-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(CC(F)(F)F)CCO3)n1
InChIInChI=1S/C19H17F3N8O/c1-29-14(3-6-24-29)26-18-23-5-2-13(25-18)12-8-15-27-28-17-11(10-19(20,21)22)4-7-31-16(9-12)30(15)17/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,23,25,26)
InChIKeyXMAKRWBDDLFCDV-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.48
Rot. Bonds4

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

N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine (PubChem CID 118146465) has the molecular formula C19H17F3N8O and a molecular weight of 430.39 g/mol. Its IUPAC name is N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
PubChem CID118146465
Molecular FormulaC19H17F3N8O
Molecular Weight430.39 g/mol
Exact Mass430.15
IUPAC NameN-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(CC(F)(F)F)CCO3)n1
InChIInChI=1S/C19H17F3N8O/c1-29-14(3-6-24-29)26-18-23-5-2-13(25-18)12-8-15-27-28-17-11(10-19(20,21)22)4-7-31-16(9-12)30(15)17/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,23,25,26)
InChIKeyXMAKRWBDDLFCDV-UHFFFAOYSA-N
XLogP3.48
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine (CID 118146465) is N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(CC(F)(F)F)CCO3)n1.
What is the InChIKey of N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
The InChIKey is XMAKRWBDDLFCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O/c1-29-14(3-6-24-29)26-18-23-5-2-13(25-18)12-8-15-27-28-17-11(10-19(20,21)22)4-7-31-16(9-12)30(15)17/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,23,25,26).
What are the key properties of N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?
N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine has a molecular weight of 430.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpyrazol-3-yl)-4-[12-(2,2,2-trifluoroethyl)-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 118146465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).