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

C23H25F3N6 — CID 178006906

IUPAC2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC1(Nc2nc(Nc3cn(C(C4CC4)C4CC4)c4ncccc34)ncc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N6/c1-22(8-9-22)31-19-16(23(24,25)26)11-28-21(30-19)29-17-12-32(20-15(17)3-2-10-27-20)18(13-4-5-13)14-6-7-14/h2-3,10-14,18H,4-9H2,1H3,(H2,28,29,30,31)
InChIKeyXBLLXMWIBLDERW-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.91
Rot. Bonds7

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

2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 178006906) has the molecular formula C23H25F3N6 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID178006906
Molecular FormulaC23H25F3N6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC1(Nc2nc(Nc3cn(C(C4CC4)C4CC4)c4ncccc34)ncc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N6/c1-22(8-9-22)31-19-16(23(24,25)26)11-28-21(30-19)29-17-12-32(20-15(17)3-2-10-27-20)18(13-4-5-13)14-6-7-14/h2-3,10-14,18H,4-9H2,1H3,(H2,28,29,30,31)
InChIKeyXBLLXMWIBLDERW-UHFFFAOYSA-N
XLogP5.91
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.91
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-(2,2-dimethylpropyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006856
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
4-N-cyclopropyl-2-N-(1-cyclopropylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597579
4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597629
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
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-[[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
CID 175129143
cis-(1R,2S)-2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 164962715
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
2-N-(1-butylindazol-4-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597659

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 178006906) is 2-N-[1-(dicyclopropylmethyl)pyrrolo[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-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC1(Nc2nc(Nc3cn(C(C4CC4)C4CC4)c4ncccc34)ncc2C(F)(F)F)CC1.
What is the InChIKey of 2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is XBLLXMWIBLDERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6/c1-22(8-9-22)31-19-16(23(24,25)26)11-28-21(30-19)29-17-12-32(20-15(17)3-2-10-27-20)18(13-4-5-13)14-6-7-14/h2-3,10-14,18H,4-9H2,1H3,(H2,28,29,30,31).
What are the key properties of 2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 442.49 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 178006906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).