N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine

C34H51F2N7O2S — CID 142088266

IUPACN-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine
SMILESCCC[C@H](C)N(C)CCC.CCCn1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(F)c2)c2c(N)ncnc21.CCN(C)C
InChIInChI=1S/C21H19F2N5O2S.C9H21N.C4H11N/c1-2-9-28-11-16(19-20(24)25-12-26-21(19)28)13-3-8-18(17(23)10-13)27-31(29,30)15-6-4-14(22)5-7-15;1-5-7-9(3)10(4)8-6-2;1-4-5(2)3/h3-8,10-12,27H,2,9H2,1H3,(H2,24,25,26);9H,5-8H2,1-4H3;4H2,1-3H3/t;9-;/m.0./s1
InChIKeyMORIEMYVGMFVBY-QKWFRNNBSA-N
MW659.89 g/mol
LogP7.25
Rot. Bonds12

About N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine

N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine (PubChem CID 142088266) has the molecular formula C34H51F2N7O2S and a molecular weight of 659.89 g/mol. Its IUPAC name is N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound NameN-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine
PubChem CID142088266
Molecular FormulaC34H51F2N7O2S
Molecular Weight659.89 g/mol
Exact Mass659.38
IUPAC NameN-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine
SMILESCCC[C@H](C)N(C)CCC.CCCn1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(F)c2)c2c(N)ncnc21.CCN(C)C
InChIInChI=1S/C21H19F2N5O2S.C9H21N.C4H11N/c1-2-9-28-11-16(19-20(24)25-12-26-21(19)28)13-3-8-18(17(23)10-13)27-31(29,30)15-6-4-14(22)5-7-15;1-5-7-9(3)10(4)8-6-2;1-4-5(2)3/h3-8,10-12,27H,2,9H2,1H3,(H2,24,25,26);9H,5-8H2,1-4H3;4H2,1-3H3/t;9-;/m.0./s1
InChIKeyMORIEMYVGMFVBY-QKWFRNNBSA-N
XLogP7.25
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.89
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine with MolForge

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Related Compounds

N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide
CID 142088274
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfonamide
CID 58089253
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 161471859
1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 53468470
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-bromo-2,6-difluorobenzenesulfonamide
CID 10191717
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
CID 11981347
2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 22346964
1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
CID 162365122
7-[3-(methylamino)propyl]-5-(1-methyl-2,3-dihydroindol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167097742
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 59981440
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
CID 58089333

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine?
The IUPAC name of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine (CID 142088266) is N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine.
What is the SMILES notation for N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine?
The canonical SMILES for N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine is CCC[C@H](C)N(C)CCC.CCCn1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(F)c2)c2c(N)ncnc21.CCN(C)C.
What is the InChIKey of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine?
The InChIKey is MORIEMYVGMFVBY-QKWFRNNBSA-N. The full InChI is InChI=1S/C21H19F2N5O2S.C9H21N.C4H11N/c1-2-9-28-11-16(19-20(24)25-12-26-21(19)28)13-3-8-18(17(23)10-13)27-31(29,30)15-6-4-14(22)5-7-15;1-5-7-9(3)10(4)8-6-2;1-4-5(2)3/h3-8,10-12,27H,2,9H2,1H3,(H2,24,25,26);9H,5-8H2,1-4H3;4H2,1-3H3/t;9-;/m.0./s1.
What are the key properties of N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine?
N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine has a molecular weight of 659.89 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfonamide;N,N-dimethylethanamine;(2S)-N-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 142088266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).