N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

C23H24F6N6O3 — CID 87783144

IUPACN-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N6O.C2HF3O2/c22-21(23,24)12-26-18-16-10-11-25-17(16)29-20(30-18)28-15-8-6-13(7-9-15)19(31)27-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h6-11,14H,1-5,12H2,(H,27,31)(H3,25,26,28,29,30);(H,6,7)
InChIKeyFBLQBLUAQMPJQO-UHFFFAOYSA-N
MW546.47 g/mol
LogP5.37
Rot. Bonds6

About N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87783144) has the molecular formula C23H24F6N6O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID87783144
Molecular FormulaC23H24F6N6O3
Molecular Weight546.47 g/mol
Exact Mass546.18
IUPAC NameN-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N6O.C2HF3O2/c22-21(23,24)12-26-18-16-10-11-25-17(16)29-20(30-18)28-15-8-6-13(7-9-15)19(31)27-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h6-11,14H,1-5,12H2,(H,27,31)(H3,25,26,28,29,30);(H,6,7)
InChIKeyFBLQBLUAQMPJQO-UHFFFAOYSA-N
XLogP5.37
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-cyclopentyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 56953582
2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201225
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
fluoromethane;methanol;2-N-(4-methylquinazolin-7-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437010
2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
CID 89366801
4-N-(2,2-difluoropropyl)-2-N-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 141169189
4-N-cyclohexyl-2-N-(4-hydroperoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 126710802
N-cyclobutyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 56952426
2-N-(1-propan-2-yl-2,3-dihydroindazol-5-yl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201223
2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201117
N-cyclooctyl-4-(propylamino)benzamide
CID 62172072
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 87783144) is N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is O=C(NC1CCCCC1)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FBLQBLUAQMPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O.C2HF3O2/c22-21(23,24)12-26-18-16-10-11-25-17(16)29-20(30-18)28-15-8-6-13(7-9-15)19(31)27-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h6-11,14H,1-5,12H2,(H,27,31)(H3,25,26,28,29,30);(H,6,7).
What are the key properties of N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87783144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).