4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile

C18H19F3N8 — CID 130408974

IUPAC4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile
SMILESCCNc1nc(Nc2cn(Cc3ccn(C)n3)c(C#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H19F3N8/c1-4-23-16-13(18(19,20)21)8-24-17(26-16)25-14-10-29(15(7-22)11(14)2)9-12-5-6-28(3)27-12/h5-6,8,10H,4,9H2,1-3H3,(H2,23,24,25,26)
InChIKeyGMSFABYNSMBXMS-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.43
Rot. Bonds6

About 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile

4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile (PubChem CID 130408974) has the molecular formula C18H19F3N8 and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile
PubChem CID130408974
Molecular FormulaC18H19F3N8
Molecular Weight404.40 g/mol
Exact Mass404.17
IUPAC Name4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile
SMILESCCNc1nc(Nc2cn(Cc3ccn(C)n3)c(C#N)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H19F3N8/c1-4-23-16-13(18(19,20)21)8-24-17(26-16)25-14-10-29(15(7-22)11(14)2)9-12-5-6-28(3)27-12/h5-6,8,10H,4,9H2,1-3H3,(H2,23,24,25,26)
InChIKeyGMSFABYNSMBXMS-UHFFFAOYSA-N
XLogP3.43
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-Fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
CID 89720345
N-((5-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)pyridin-3-yl)methyl)ethanamine
CID 135823061
2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-imidazole-4-carbonitrile
CID 135922390
3-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)pyridine
CID 136104460
5-[[4-[3-(Dimethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150159307
Chk1-IN-6
CID 151560111
6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385431
4-N-ethyl-2-N-[3-methyl-1-[2-(2-methylpyrazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092410
6-(5-((5-methyl-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)amino)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)nicotinonitrile
CID 118390079
(3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
CID 168301725
2-(3H-imidazo[4,5-c]pyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)-N-((S)-1-phenylethyl)pyrimidin-4-amine
CID 44419528
4-{6-[4-(3-Methyl-1H-pyrazol-4-yl)-pyrimidin-2-ylamino]-pyridin-3-yl}-piperazine-1-carboxylic Acid tert-Butyl Ester
CID 49840104

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile (CID 130408974) is 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile is CCNc1nc(Nc2cn(Cc3ccn(C)n3)c(C#N)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile?
The InChIKey is GMSFABYNSMBXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N8/c1-4-23-16-13(18(19,20)21)8-24-17(26-16)25-14-10-29(15(7-22)11(14)2)9-12-5-6-28(3)27-12/h5-6,8,10H,4,9H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile?
4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile has a molecular weight of 404.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 130408974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).