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

C18H17F5N6 — CID 178006794

IUPAC4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC1(Nc2ncc(C(F)(F)F)c(Nc3cn(CC(F)F)c4ncccc34)n2)CC1
InChIInChI=1S/C18H17F5N6/c1-17(4-5-17)28-16-25-7-11(18(21,22)23)14(27-16)26-12-8-29(9-13(19)20)15-10(12)3-2-6-24-15/h2-3,6-8,13H,4-5,9H2,1H3,(H2,25,26,27,28)
InChIKeyNNXLNIKWKCOUQH-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.82
Rot. Bonds6

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

4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 178006794) has the molecular formula C18H17F5N6 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID178006794
Molecular FormulaC18H17F5N6
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC Name4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC1(Nc2ncc(C(F)(F)F)c(Nc3cn(CC(F)F)c4ncccc34)n2)CC1
InChIInChI=1S/C18H17F5N6/c1-17(4-5-17)28-16-25-7-11(18(21,22)23)14(27-16)26-12-8-29(9-13(19)20)15-10(12)3-2-6-24-15/h2-3,6-8,13H,4-5,9H2,1H3,(H2,25,26,27,28)
InChIKeyNNXLNIKWKCOUQH-UHFFFAOYSA-N
XLogP4.82
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[1-(dicyclopropylmethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006906
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
4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methylindazol-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175899030
[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480080
5-chloro-2-(oxolan-2-ylmethyl)pyridazin-3-one;methane;5-[[2-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(oxolan-2-ylmethyl)pyridazin-3-one
CID 178006936
dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
CID 123570392
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 163419796
4-N-cyclopropyl-2-N-(4-ethyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905879
(6S)-6-[[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-oxopyridazin-1-yl]methyl]morpholin-3-one
CID 178006793

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 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) is 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC1(Nc2ncc(C(F)(F)F)c(Nc3cn(CC(F)F)c4ncccc34)n2)CC1.
What is the InChIKey of 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NNXLNIKWKCOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6/c1-17(4-5-17)28-16-25-7-11(18(21,22)23)14(27-16)26-12-8-29(9-13(19)20)15-10(12)3-2-6-24-15/h2-3,6-8,13H,4-5,9H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 412.37 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-N-(1-methylcyclopropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 178006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).