4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C23H18FN9O — CID 155376269

IUPAC4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3c4nnc(COc5ccccc5F)n4ccn3c2)n1
InChIInChI=1S/C23H18FN9O/c1-31-20(7-9-26-31)28-23-25-8-6-17(27-23)15-12-18-22-30-29-21(33(22)11-10-32(18)13-15)14-34-19-5-3-2-4-16(19)24/h2-13H,14H2,1H3,(H,25,27,28)
InChIKeyGUVGRLXYPBXOOV-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.63
Rot. Bonds6

About 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 155376269) has the molecular formula C23H18FN9O and a molecular weight of 455.46 g/mol. Its IUPAC name is 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID155376269
Molecular FormulaC23H18FN9O
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3c4nnc(COc5ccccc5F)n4ccn3c2)n1
InChIInChI=1S/C23H18FN9O/c1-31-20(7-9-26-31)28-23-25-8-6-17(27-23)15-12-18-22-30-29-21(33(22)11-10-32(18)13-15)14-34-19-5-3-2-4-16(19)24/h2-13H,14H2,1H3,(H,25,27,28)
InChIKeyGUVGRLXYPBXOOV-UHFFFAOYSA-N
XLogP3.63
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

4-[3-(2-methylpropoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216903
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
N-(2-methylpyrazol-3-yl)-4-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118216988
4-[3-[(4-ethoxy-2,3-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216811
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216678
4-[3-(4-fluoro-2-methylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 129190620
4-[3-(cyclohexylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217044
4-[3-(azepan-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216523
1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol
CID 122619900
N-(2-methylpyrazol-3-yl)-4-[3-[(1-propan-2-ylcyclopropyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118209522
4-[3-(benzenesulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217082
3-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 134217102

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 155376269) is 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc3c4nnc(COc5ccccc5F)n4ccn3c2)n1.
What is the InChIKey of 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is GUVGRLXYPBXOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN9O/c1-31-20(7-9-26-31)28-23-25-8-6-17(27-23)15-12-18-22-30-29-21(33(22)11-10-32(18)13-15)14-34-19-5-3-2-4-16(19)24/h2-13H,14H2,1H3,(H,25,27,28).
What are the key properties of 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 455.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-fluorophenoxy)methyl]-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-11-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 155376269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).