N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate

C81H84F5N17O6S3 — CID 159880237

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate
SMILESCN(C)c1ccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc2c1.CN(C)c1cccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc12.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(F)cc3F)c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/2C29H29FN6OS.C23H20F3N5OS.3H2O/c1-35(2)25-11-5-10-21-20(25)9-6-12-26(21)38(37)34-24-14-13-18(15-23(24)30)22-16-36(19-7-3-4-8-19)29-27(22)28(31)32-17-33-29;1-35(2)21-11-12-22-18(14-21)6-5-9-26(22)38(37)34-25-13-10-19(15-24(25)30)23-16-36(20-7-3-4-8-20)29-27(23)28(31)32-17-33-29;24-14-6-8-20(18(26)10-14)33(32)30-19-7-5-13(9-17(19)25)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23;;;/h5-6,9-17,19,34H,3-4,7-8H2,1-2H3,(H2,31,32,33);5-6,9-17,20,34H,3-4,7-8H2,1-2H3,(H2,31,32,33);5-12,15,30H,1-4H2,(H2,27,28,29);3*1H2
InChIKeyILPJADPBZRGXCO-UHFFFAOYSA-N
MW1582.87 g/mol
LogP15.45
Rot. Bonds17

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate (PubChem CID 159880237) has the molecular formula C81H84F5N17O6S3 and a molecular weight of 1582.87 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate
PubChem CID159880237
Molecular FormulaC81H84F5N17O6S3
Molecular Weight1582.87 g/mol
Exact Mass1581.59
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate
SMILESCN(C)c1ccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc2c1.CN(C)c1cccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc12.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(F)cc3F)c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/2C29H29FN6OS.C23H20F3N5OS.3H2O/c1-35(2)25-11-5-10-21-20(25)9-6-12-26(21)38(37)34-24-14-13-18(15-23(24)30)22-16-36(19-7-3-4-8-19)29-27(22)28(31)32-17-33-29;1-35(2)21-11-12-22-18(14-21)6-5-9-26(22)38(37)34-25-13-10-19(15-24(25)30)23-16-36(20-7-3-4-8-20)29-27(23)28(31)32-17-33-29;24-14-6-8-20(18(26)10-14)33(32)30-19-7-5-13(9-17(19)25)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23;;;/h5-6,9-17,19,34H,3-4,7-8H2,1-2H3,(H2,31,32,33);5-6,9-17,20,34H,3-4,7-8H2,1-2H3,(H2,31,32,33);5-12,15,30H,1-4H2,(H2,27,28,29);3*1H2
InChIKeyILPJADPBZRGXCO-UHFFFAOYSA-N
XLogP15.45
TPSA358.47 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001582.87
LogP ≤ 515.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate with MolForge

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Related Compounds

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfonamide
CID 58089253
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide
CID 58089348
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide
CID 58089359
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfinamide
CID 141990810
7-Cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142967877
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1-phenylmethanesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 157872777
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-iodobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-methyl-5-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfinamide;trihydrate
CID 158235683
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-5-(trifluoromethyl)benzenesulfinamide;trihydrate
CID 159336105
5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[2,3-b]pyridine;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole
CID 162243513
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-cyanobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-nitrobenzenesulfinamide;trihydrate
CID 158281603
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-2-sulfinamide;trihydrate
CID 158470850
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfinamide;trihydrate
CID 158555279

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate (CID 159880237) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate is CN(C)c1ccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc2c1.CN(C)c1cccc2c(S(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc12.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(F)cc3F)c(F)c1)cn2C1CCCC1.O.O.O.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate?
The InChIKey is ILPJADPBZRGXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29FN6OS.C23H20F3N5OS.3H2O/c1-35(2)25-11-5-10-21-20(25)9-6-12-26(21)38(37)34-24-14-13-18(15-23(24)30)22-16-36(19-7-3-4-8-19)29-27(22)28(31)32-17-33-29;1-35(2)21-11-12-22-18(14-21)6-5-9-26(22)38(37)34-25-13-10-19(15-24(25)30)23-16-36(20-7-3-4-8-20)29-27(23)28(31)32-17-33-29;24-14-6-8-20(18(26)10-14)33(32)30-19-7-5-13(9-17(19)25)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23;;;/h5-6,9-17,19,34H,3-4,7-8H2,1-2H3,(H2,31,32,33);5-6,9-17,20,34H,3-4,7-8H2,1-2H3,(H2,31,32,33);5-12,15,30H,1-4H2,(H2,27,28,29);3*1H2.
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate has a molecular weight of 1582.87 g/mol, XLogP of 15.45, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-6-(dimethylamino)naphthalene-1-sulfinamide;trihydrate is sourced from PubChem (CID 159880237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).