N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine

C41H34FN15O2 — CID 145388007

IUPACN-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2ccc(F)cc2)cc1Nc1ncnc2n[nH]c(-c3ccn[nH]3)c12.[H]/N=C(\c1ccn[nH]1)c1c(N)ncnc1Nc1cc(-c2ccccc2)cnc1OC
InChIInChI=1S/C21H16FN7O.C20H18N8O/c1-30-17-7-4-13(12-2-5-14(22)6-3-12)10-16(17)26-20-18-19(15-8-9-25-27-15)28-29-21(18)24-11-23-20;1-29-20-15(9-13(10-23-20)12-5-3-2-4-6-12)27-19-16(18(22)24-11-25-19)17(21)14-7-8-26-28-14/h2-11H,1H3,(H,25,27)(H2,23,24,26,28,29);2-11,21H,1H3,(H,26,28)(H3,22,24,25,27)/b;21-17+
InChIKeyYUGGIRFTBLEGJW-IXJHGIBLSA-N
MW787.82 g/mol
LogP7.31
Rot. Bonds11

About N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine

N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine (PubChem CID 145388007) has the molecular formula C41H34FN15O2 and a molecular weight of 787.82 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine
PubChem CID145388007
Molecular FormulaC41H34FN15O2
Molecular Weight787.82 g/mol
Exact Mass787.30
IUPAC NameN-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2ccc(F)cc2)cc1Nc1ncnc2n[nH]c(-c3ccn[nH]3)c12.[H]/N=C(\c1ccn[nH]1)c1c(N)ncnc1Nc1cc(-c2ccccc2)cnc1OC
InChIInChI=1S/C21H16FN7O.C20H18N8O/c1-30-17-7-4-13(12-2-5-14(22)6-3-12)10-16(17)26-20-18-19(15-8-9-25-27-15)28-29-21(18)24-11-23-20;1-29-20-15(9-13(10-23-20)12-5-3-2-4-6-12)27-19-16(18(22)24-11-25-19)17(21)14-7-8-26-28-14/h2-11H,1H3,(H,25,27)(H2,23,24,26,28,29);2-11,21H,1H3,(H,26,28)(H3,22,24,25,27)/b;21-17+
InChIKeyYUGGIRFTBLEGJW-IXJHGIBLSA-N
XLogP7.31
TPSA242.88 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500787.82
LogP ≤ 57.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

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
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
3-(4-fluoro-3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879519
7-[1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 53316730
2-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766778
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2-(trifluoromethoxy)aniline
CID 54767085
3-(4-methoxyphenyl)-N-phenyl-2H-pyrazolo[3,4-b]pyridin-5-amine
CID 164610621
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 77461005
1-[2-[4-(5-Methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596826
5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455406

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine (CID 145388007) is N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine is COc1ccc(-c2ccc(F)cc2)cc1Nc1ncnc2n[nH]c(-c3ccn[nH]3)c12.[H]/N=C(\c1ccn[nH]1)c1c(N)ncnc1Nc1cc(-c2ccccc2)cnc1OC.
What is the InChIKey of N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is YUGGIRFTBLEGJW-IXJHGIBLSA-N. The full InChI is InChI=1S/C21H16FN7O.C20H18N8O/c1-30-17-7-4-13(12-2-5-14(22)6-3-12)10-16(17)26-20-18-19(15-8-9-25-27-15)28-29-21(18)24-11-23-20;1-29-20-15(9-13(10-23-20)12-5-3-2-4-6-12)27-19-16(18(22)24-11-25-19)17(21)14-7-8-26-28-14/h2-11H,1H3,(H,25,27)(H2,23,24,26,28,29);2-11,21H,1H3,(H,26,28)(H3,22,24,25,27)/b;21-17+.
What are the key properties of N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine?
N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 787.82 g/mol, XLogP of 7.31, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-2-methoxyphenyl]-3-(1H-pyrazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-N-(2-methoxy-5-phenyl-3-pyridinyl)-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 145388007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).