7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine

C19H19F3N6O — CID 134211397

IUPAC7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
SMILESC[N+]1([O-])CCN(c2nc3nc(N)ncc3cc2-c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N6O/c1-28(29)8-6-27(7-9-28)17-14(10-12-11-24-18(23)26-16(12)25-17)13-4-2-3-5-15(13)19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H2,23,24,25,26)
InChIKeyKKFFYTRHVORBMB-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.06
Rot. Bonds2

About 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine

7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine (PubChem CID 134211397) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
PubChem CID134211397
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
SMILESC[N+]1([O-])CCN(c2nc3nc(N)ncc3cc2-c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N6O/c1-28(29)8-6-27(7-9-28)17-14(10-12-11-24-18(23)26-16(12)25-17)13-4-2-3-5-15(13)19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H2,23,24,25,26)
InChIKeyKKFFYTRHVORBMB-UHFFFAOYSA-N
XLogP3.06
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-[(3S)-3-aminopyrrolidin-1-yl]-6-naphthalen-1-ylpyrido[2,3-d]pyrimidin-2-amine
CID 134211362
ethane;6-phenylpyrido[2,3-d]pyrimidine-2,7-diamine
CID 91413319
7-[(3S)-3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
CID 134211344
pyrimido[4,5-b]quinolin-2-amine
CID 10987174
2-[2-(trifluoromethyl)phenyl]quinazoline
CID 67571901
2-amino-5-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 117260743
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
5-(trifluoromethyl)quinazolin-2-amine
CID 10488765
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 68819126
5-methyl-2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722143
4-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 69406899
4-(4-hydroxyphenyl)-2-[3-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-2-yl]phthalazin-1-one
CID 137292258

Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine (CID 134211397) is 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine is C[N+]1([O-])CCN(c2nc3nc(N)ncc3cc2-c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine?
The InChIKey is KKFFYTRHVORBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-28(29)8-6-27(7-9-28)17-14(10-12-11-24-18(23)26-16(12)25-17)13-4-2-3-5-15(13)19(20,21)22/h2-5,10-11H,6-9H2,1H3,(H2,23,24,25,26).
What are the key properties of 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine?
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 404.40 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 134211397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).