1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine

C24H28F3N7O — CID 175828911

IUPAC1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
SMILESCNC1(CCN(C)C)C=C(OC(F)(F)F)C(Nc2nccc(-c3c[nH]c4ccccc34)n2)=CC1N
InChIInChI=1S/C24H28F3N7O/c1-29-23(9-11-34(2)3)13-20(35-24(25,26)27)19(12-21(23)28)33-22-30-10-8-18(32-22)16-14-31-17-7-5-4-6-15(16)17/h4-8,10,12-14,21,29,31H,9,11,28H2,1-3H3,(H,30,32,33)
InChIKeyFBPGAYHZHOFXKG-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.59
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine

1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine (PubChem CID 175828911) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
PubChem CID175828911
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
SMILESCNC1(CCN(C)C)C=C(OC(F)(F)F)C(Nc2nccc(-c3c[nH]c4ccccc34)n2)=CC1N
InChIInChI=1S/C24H28F3N7O/c1-29-23(9-11-34(2)3)13-20(35-24(25,26)27)19(12-21(23)28)33-22-30-10-8-18(32-22)16-14-31-17-7-5-4-6-15(16)17/h4-8,10,12-14,21,29,31H,9,11,28H2,1-3H3,(H,30,32,33)
InChIKeyFBPGAYHZHOFXKG-UHFFFAOYSA-N
XLogP3.59
TPSA104.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine with MolForge

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine
CID 175828929
1-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]cyclohexa-3,5-diene-1,2,4-triamine
CID 175729038
2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130301369
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
4-(1H-indol-3-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 15653057
(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
CID 171103705
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 118912980
1-[4-(1H-indol-3-yl)pyrimidin-2-yl]ethanamine
CID 116897574
N-pyridin-2-yl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
CID 24992716
4-(5-methoxy-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 70148912
3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 130205760
1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone
CID 69074430

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine (CID 175828911) is 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine is CNC1(CCN(C)C)C=C(OC(F)(F)F)C(Nc2nccc(-c3c[nH]c4ccccc34)n2)=CC1N.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?
The InChIKey is FBPGAYHZHOFXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-29-23(9-11-34(2)3)13-20(35-24(25,26)27)19(12-21(23)28)33-22-30-10-8-18(32-22)16-14-31-17-7-5-4-6-15(16)17/h4-8,10,12-14,21,29,31H,9,11,28H2,1-3H3,(H,30,32,33).
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine?
1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine has a molecular weight of 487.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-1-N-methyl-5-(trifluoromethoxy)cyclohexa-3,5-diene-1,2,4-triamine is sourced from PubChem (CID 175828911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).