4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

C19H15F3N6O — CID 139218323

IUPAC4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1-c1ccc(OC)cc1
InChIInChI=1S/C19H15F3N6O/c1-29-14-7-5-13(6-8-14)28-10-24-17-15(16(28)23)18(27-26-17)25-12-4-2-3-11(9-12)19(20,21)22/h2-10,23H,1H3,(H2,25,26,27)/b23-16-
InChIKeyZKTMTTFJCXNVES-KQWNVCNZSA-N
MW400.36 g/mol
LogP4.00
Rot. Bonds4

About 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 139218323) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID139218323
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1-c1ccc(OC)cc1
InChIInChI=1S/C19H15F3N6O/c1-29-14-7-5-13(6-8-14)28-10-24-17-15(16(28)23)18(27-26-17)25-12-4-2-3-11(9-12)19(20,21)22/h2-10,23H,1H3,(H2,25,26,27)/b23-16-
InChIKeyZKTMTTFJCXNVES-KQWNVCNZSA-N
XLogP4.00
TPSA91.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-((4-methoxyphenyl)amino)-1H-pyrazole-4-carbonitrile
CID 4646667
5-Methyl-3-(4-trifluoromethoxy-phenylamino)-1H-pyrazole-4-carbonitrile
CID 10516983
1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2822414
N-(4-methoxyphenyl)-6-methyl-1H-indazol-3-amine
CID 162643327
6-fluoro-N-(4-methoxyphenyl)-1H-indazol-3-amine
CID 162666576
5-(4-methoxyanilino)-3-[(4-piperidin-1-ylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 172445564
5-(4-fluorobenzylideneamino)-3-(4-methoxyphenylamino)-N-(4-methylphenyl)-1h-pyrazole-4-carboxamide
CID 132275756
5-(4-fluorobenzylideneamino)-3-(4-methoxyphenylamino)-N-phenyl-1h-pyrazole-4-carboxamide
CID 132279017
3-N-(4-methoxyphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
CID 135065959
5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
CID 135066066
5-[3-[(4-methoxyphenyl)methylamino]cyclopentyl]-N-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
CID 10113509
N-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 21272291

Frequently Asked Questions

What is the IUPAC name of 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 139218323) is 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is [H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1-c1ccc(OC)cc1.
What is the InChIKey of 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ZKTMTTFJCXNVES-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-29-14-7-5-13(6-8-14)28-10-24-17-15(16(28)23)18(27-26-17)25-12-4-2-3-11(9-12)19(20,21)22/h2-10,23H,1H3,(H2,25,26,27)/b23-16-.
What are the key properties of 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 400.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-5-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 139218323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).