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

C70H69F4N17O8S3 — CID 158281603

IUPACN-[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
SMILESN#Cc1ccccc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cccc([N+](=O)[O-])c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3F)c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/C24H21FN6OS.C23H21F2N5OS.C23H21FN6O3S.3H2O/c25-19-11-15(9-10-20(19)30-33(32)21-8-4-1-5-16(21)12-26)18-13-31(17-6-2-3-7-17)24-22(18)23(27)28-14-29-24;24-17-7-3-4-8-20(17)32(31)29-19-10-9-14(11-18(19)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23;24-19-10-14(8-9-20(19)28-34(33)17-7-3-6-16(11-17)30(31)32)18-12-29(15-4-1-2-5-15)23-21(18)22(25)26-13-27-23;;;/h1,4-5,8-11,13-14,17,30H,2-3,6-7H2,(H2,27,28,29);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28);3,6-13,15,28H,1-2,4-5H2,(H2,25,26,27);3*1H2
InChIKeyLCGWHTVNTZVCDU-UHFFFAOYSA-N
MW1448.63 g/mol
LogP12.65
Rot. Bonds16

About 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

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 (PubChem CID 158281603) has the molecular formula C70H69F4N17O8S3 and a molecular weight of 1448.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158281603
Molecular FormulaC70H69F4N17O8S3
Molecular Weight1448.63 g/mol
Exact Mass1447.46
IUPAC NameN-[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
SMILESN#Cc1ccccc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cccc([N+](=O)[O-])c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3F)c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/C24H21FN6OS.C23H21F2N5OS.C23H21FN6O3S.3H2O/c25-19-11-15(9-10-20(19)30-33(32)21-8-4-1-5-16(21)12-26)18-13-31(17-6-2-3-7-17)24-22(18)23(27)28-14-29-24;24-17-7-3-4-8-20(17)32(31)29-19-10-9-14(11-18(19)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23;24-19-10-14(8-9-20(19)28-34(33)17-7-3-6-16(11-17)30(31)32)18-12-29(15-4-1-2-5-15)23-21(18)22(25)26-13-27-23;;;/h1,4-5,8-11,13-14,17,30H,2-3,6-7H2,(H2,27,28,29);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28);3,6-13,15,28H,1-2,4-5H2,(H2,25,26,27);3*1H2
InChIKeyLCGWHTVNTZVCDU-UHFFFAOYSA-N
XLogP12.65
TPSA418.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.63
LogP ≤ 512.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccccc1S(=O)Nc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cccc([N+](=O)[O-])c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3F)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-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?
The InChIKey is LCGWHTVNTZVCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6OS.C23H21F2N5OS.C23H21FN6O3S.3H2O/c25-19-11-15(9-10-20(19)30-33(32)21-8-4-1-5-16(21)12-26)18-13-31(17-6-2-3-7-17)24-22(18)23(27)28-14-29-24;24-17-7-3-4-8-20(17)32(31)29-19-10-9-14(11-18(19)25)16-12-30(15-5-1-2-6-15)23-21(16)22(26)27-13-28-23;24-19-10-14(8-9-20(19)28-34(33)17-7-3-6-16(11-17)30(31)32)18-12-29(15-4-1-2-5-15)23-21(18)22(25)26-13-27-23;;;/h1,4-5,8-11,13-14,17,30H,2-3,6-7H2,(H2,27,28,29);3-4,7-13,15,29H,1-2,5-6H2,(H2,26,27,28);3,6-13,15,28H,1-2,4-5H2,(H2,25,26,27);3*1H2.
What are the key properties of 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?
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 has a molecular weight of 1448.63 g/mol, XLogP of 12.65, 16 rotatable bonds, 6 hydrogen bond donors, and 18 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-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 is sourced from PubChem (CID 158281603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).