3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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

C46H40F2N16O3 — CID 158549613

IUPAC3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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
SMILESCn1nccc1Nc1nccc(-c2cc(=O)n3c(C(CO)Cc4ccc(F)cc4)n[nH]c3c2)n1.Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)cc2)CO3)n1
InChIInChI=1S/C23H21FN8O2.C23H19FN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22(32(20)21(34)12-15)16(13-33)10-14-2-4-17(24)5-3-14;1-31-19(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/h2-9,11-12,16,29,33H,10,13H2,1H3,(H,25,27,28);2-9,11-12,16H,10,13H2,1H3,(H,25,27,28)
InChIKeyOZKGXCGTFITDLD-UHFFFAOYSA-N
MW902.93 g/mol
LogP5.94
Rot. Bonds12

About 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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

3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 158549613) has the molecular formula C46H40F2N16O3 and a molecular weight of 902.93 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 Name3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 CID158549613
Molecular FormulaC46H40F2N16O3
Molecular Weight902.93 g/mol
Exact Mass902.34
IUPAC Name3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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
SMILESCn1nccc1Nc1nccc(-c2cc(=O)n3c(C(CO)Cc4ccc(F)cc4)n[nH]c3c2)n1.Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)cc2)CO3)n1
InChIInChI=1S/C23H21FN8O2.C23H19FN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22(32(20)21(34)12-15)16(13-33)10-14-2-4-17(24)5-3-14;1-31-19(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/h2-9,11-12,16,29,33H,10,13H2,1H3,(H,25,27,28);2-9,11-12,16H,10,13H2,1H3,(H,25,27,28)
InChIKeyOZKGXCGTFITDLD-UHFFFAOYSA-N
XLogP5.94
TPSA221.07 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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

4-[5-[(3-methylphenyl)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 134426115
N-(2-methylpyrazol-3-yl)-4-[12-[(2-methylpyrazol-3-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
CID 118143216
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
4-(4-chlorophenyl)-3-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoic acid
CID 118143186
4-[12-[(4-methylfuran-2-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134167115
4-[12-[(3-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134425857
4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-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 136996846
2-[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-yl]butanenitrile
CID 118146452
9,11-dimethyl-12-[(2S)-1-(4-methylphenyl)propan-2-yl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
CID 134425905
(12R)-11-methyl-12-(2-methylpropyl)-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3,9,11,13-pentazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-10-one
CID 136950342
4-[5-[(6-methoxy-2-pyridinyl)methyl]-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 136996838
(1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol
CID 118216538

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 158549613) is 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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(-c2cc(=O)n3c(C(CO)Cc4ccc(F)cc4)n[nH]c3c2)n1.Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)cc2)CO3)n1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 OZKGXCGTFITDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2.C23H19FN8O/c1-31-19(7-9-26-31)28-23-25-8-6-18(27-23)15-11-20-29-30-22(32(20)21(34)12-15)16(13-33)10-14-2-4-17(24)5-3-14;1-31-19(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/h2-9,11-12,16,29,33H,10,13H2,1H3,(H,25,27,28);2-9,11-12,16H,10,13H2,1H3,(H,25,27,28).
What are the key properties of 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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?
3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 902.93 g/mol, XLogP of 5.94, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one;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 158549613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).