(Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine

C22H20F3N7O4S2 — CID 142624126

IUPAC(Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine
SMILESCN(N)/C(=C\N)c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C22H20F3N7O4S2/c1-31(27)18(10-26)17-9-8-14-15(19-16(22(23,24)25)11-28-21(30-19)37(2,33)34)12-32(20(14)29-17)38(35,36)13-6-4-3-5-7-13/h3-12H,26-27H2,1-2H3/b18-10-
InChIKeySJPPFINXXXWEJV-ZDLGFXPLSA-N
MW567.58 g/mol
LogP2.22
Rot. Bonds6

About (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine

(Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine (PubChem CID 142624126) has the molecular formula C22H20F3N7O4S2 and a molecular weight of 567.58 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine
PubChem CID142624126
Molecular FormulaC22H20F3N7O4S2
Molecular Weight567.58 g/mol
Exact Mass567.10
IUPAC Name(Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine
SMILESCN(N)/C(=C\N)c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C22H20F3N7O4S2/c1-31(27)18(10-26)17-9-8-14-15(19-16(22(23,24)25)11-28-21(30-19)37(2,33)34)12-32(20(14)29-17)38(35,36)13-6-4-3-5-7-13/h3-12H,26-27H2,1-2H3/b18-10-
InChIKeySJPPFINXXXWEJV-ZDLGFXPLSA-N
XLogP2.22
TPSA167.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}methansulfonamide
CID 24745533
Cyclohexyl-[4-(1-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415979
6-[5-cyano-7-cyclobutyl-2-(difluoromethoxy)pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780245
6-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780450
6-(5-cyano-7-cyclobutyl-2-methoxy-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49783093
6-(3-cyano-1-cyclobutyl-5-ethyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49784852
N-(1,1-dioxothian-4-yl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-sulfonamide
CID 59406271
6-(3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66734646
6-(3-cyano-1-cyclobutyl-6-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66735253
N-[3-[[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]pyridin-2-yl]-N-methylmethanesulfonamide
CID 71277572

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine (CID 142624126) is (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine is CN(N)/C(=C\N)c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine?
The InChIKey is SJPPFINXXXWEJV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H20F3N7O4S2/c1-31(27)18(10-26)17-9-8-14-15(19-16(22(23,24)25)11-28-21(30-19)37(2,33)34)12-32(20(14)29-17)38(35,36)13-6-4-3-5-7-13/h3-12H,26-27H2,1-2H3/b18-10-.
What are the key properties of (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine?
(Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine has a molecular weight of 567.58 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-2-[1-(benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]ethenamine is sourced from PubChem (CID 142624126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).