2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C21H24F4N6 — CID 178006856

IUPAC2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)Cn1cc(Nc2ncc(C(F)(F)F)c(NC3(C)CC3)n2)c2cc(F)cnc21
InChIInChI=1S/C21H24F4N6/c1-19(2,3)11-31-10-15(13-7-12(22)8-26-17(13)31)28-18-27-9-14(21(23,24)25)16(29-18)30-20(4)5-6-20/h7-10H,5-6,11H2,1-4H3,(H2,27,28,29,30)
InChIKeySSCAHJPTNPXUOA-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.74
Rot. Bonds5

About 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 178006856) has the molecular formula C21H24F4N6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID178006856
Molecular FormulaC21H24F4N6
Molecular Weight436.46 g/mol
Exact Mass436.20
IUPAC Name2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)Cn1cc(Nc2ncc(C(F)(F)F)c(NC3(C)CC3)n2)c2cc(F)cnc21
InChIInChI=1S/C21H24F4N6/c1-19(2,3)11-31-10-15(13-7-12(22)8-26-17(13)31)28-18-27-9-14(21(23,24)25)16(29-18)30-20(4)5-6-20/h7-10H,5-6,11H2,1-4H3,(H2,27,28,29,30)
InChIKeySSCAHJPTNPXUOA-UHFFFAOYSA-N
XLogP5.74
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006794
2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006906
2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
CID 171597792
(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one
CID 178006793
2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146292958
3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide
CID 178006786
2-N-(6-fluoro-1H-indazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597518
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
2-N-[1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-3-methylpyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943539
cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 146565751
2-methyl-1-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propan-2-ol
CID 171597767

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 178006856) is 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC(C)(C)Cn1cc(Nc2ncc(C(F)(F)F)c(NC3(C)CC3)n2)c2cc(F)cnc21.
What is the InChIKey of 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SSCAHJPTNPXUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N6/c1-19(2,3)11-31-10-15(13-7-12(22)8-26-17(13)31)28-18-27-9-14(21(23,24)25)16(29-18)30-20(4)5-6-20/h7-10H,5-6,11H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 436.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 178006856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).