4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C23H19FN8O — CID 118146160

IUPAC4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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(Cc2ccc(F)cc2)CO3)n1
InChIInChI=1S/C23H19FN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22-16(13-33-21(12-15)32(20)22)10-14-2-4-17(24)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,25,27,28)
InChIKeyLKPURUXMGAYBBU-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.52
Rot. Bonds5

About 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118146160) has the molecular formula C23H19FN8O and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118146160
Molecular FormulaC23H19FN8O
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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(Cc2ccc(F)cc2)CO3)n1
InChIInChI=1S/C23H19FN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22-16(13-33-21(12-15)32(20)22)10-14-2-4-17(24)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,25,27,28)
InChIKeyLKPURUXMGAYBBU-UHFFFAOYSA-N
XLogP3.52
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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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Related Compounds

Mak-683
CID 121412508
N-[(1-Methyl-1h-Pyrazol-4-Yl)methyl]-5-{[(1s,2s)-2-(Pyridin-2-Yl)cyclopropyl]methoxy}pyrazolo[1,5-A]pyrimidin-7-Amine
CID 76903477
Methyl substituted pyrazole, 28
CID 23648676
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
4-[[5-(1,6-Dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-2-pyridinyl]oxymethyl]bicyclo[2.2.2]octan-1-amine
CID 162660154
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]-7-ethoxy-2-(4-fluorophenyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10163981
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazolo[1,5-a]pyridin-7-amine
CID 10208705
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-methoxypyrazolo[1,5-a]pyridin-7-amine
CID 10277876

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118146160) is 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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(Cc2ccc(F)cc2)CO3)n1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is LKPURUXMGAYBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22-16(13-33-21(12-15)32(20)22)10-14-2-4-17(24)5-3-14/h2-9,11-12,16H,10,13H2,1H3,(H,25,27,28).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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 442.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-7-oxa-2,3,12-triazatricyclo[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 118146160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).