N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate

C69H69ClF3N17O10S3 — CID 158585628

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cccc(Cl)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3[N+](=O)[O-])c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/C23H21ClFN5OS.2C23H21FN6O3S.3H2O/c24-15-4-3-7-17(11-15)32(31)29-20-9-8-14(10-19(20)25)18-12-30(16-5-1-2-6-16)23-21(18)22(26)27-13-28-23;24-17-11-14(9-10-18(17)28-34(33)20-8-4-3-7-19(20)30(31)32)16-12-29(15-5-1-2-6-15)23-21(16)22(25)26-13-27-23;24-19-11-14(5-10-20(19)28-34(33)17-8-6-16(7-9-17)30(31)32)18-12-29(15-3-1-2-4-15)23-21(18)22(25)26-13-27-23;;;/h3-4,7-13,16,29H,1-2,5-6H2,(H2,26,27,28);3-4,7-13,15,28H,1-2,5-6H2,(H2,25,26,27);5-13,15,28H,1-4H2,(H2,25,26,27);3*1H2
InChIKeyWIWIOBQWSSEQPQ-UHFFFAOYSA-N
MW1485.07 g/mol
LogP13.20
Rot. Bonds17

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate (PubChem CID 158585628) has the molecular formula C69H69ClF3N17O10S3 and a molecular weight of 1485.07 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate
PubChem CID158585628
Molecular FormulaC69H69ClF3N17O10S3
Molecular Weight1485.07 g/mol
Exact Mass1483.42
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cccc(Cl)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3[N+](=O)[O-])c(F)c1)cn2C1CCCC1.O.O.O
InChIInChI=1S/C23H21ClFN5OS.2C23H21FN6O3S.3H2O/c24-15-4-3-7-17(11-15)32(31)29-20-9-8-14(10-19(20)25)18-12-30(16-5-1-2-6-16)23-21(18)22(26)27-13-28-23;24-17-11-14(9-10-18(17)28-34(33)20-8-4-3-7-19(20)30(31)32)16-12-29(15-5-1-2-6-15)23-21(16)22(25)26-13-27-23;24-19-11-14(5-10-20(19)28-34(33)17-8-6-16(7-9-17)30(31)32)18-12-29(15-3-1-2-4-15)23-21(18)22(25)26-13-27-23;;;/h3-4,7-13,16,29H,1-2,5-6H2,(H2,26,27,28);3-4,7-13,15,28H,1-2,5-6H2,(H2,25,26,27);5-13,15,28H,1-4H2,(H2,25,26,27);3*1H2
InChIKeyWIWIOBQWSSEQPQ-UHFFFAOYSA-N
XLogP13.20
TPSA438.27 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001485.07
LogP ≤ 513.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate with MolForge

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Related Compounds

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
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide
CID 157151821
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
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-cyanobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-6-methylbenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,3,4-trifluorobenzenesulfinamide;dihydrate
CID 160265711
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide
CID 161270563
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-fluorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-fluorobenzenesulfinamide;trihydrate
CID 161721283

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate (CID 158585628) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate is Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3cccc(Cl)c3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccccc3[N+](=O)[O-])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]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate?
The InChIKey is WIWIOBQWSSEQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5OS.2C23H21FN6O3S.3H2O/c24-15-4-3-7-17(11-15)32(31)29-20-9-8-14(10-19(20)25)18-12-30(16-5-1-2-6-16)23-21(18)22(26)27-13-28-23;24-17-11-14(9-10-18(17)28-34(33)20-8-4-3-7-19(20)30(31)32)16-12-29(15-5-1-2-6-15)23-21(16)22(25)26-13-27-23;24-19-11-14(5-10-20(19)28-34(33)17-8-6-16(7-9-17)30(31)32)18-12-29(15-3-1-2-4-15)23-21(18)22(25)26-13-27-23;;;/h3-4,7-13,16,29H,1-2,5-6H2,(H2,26,27,28);3-4,7-13,15,28H,1-2,5-6H2,(H2,25,26,27);5-13,15,28H,1-4H2,(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]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate has a molecular weight of 1485.07 g/mol, XLogP of 13.20, 17 rotatable bonds, 6 hydrogen bond donors, and 19 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]-3-chlorobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-nitrobenzenesulfinamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-nitrobenzenesulfinamide;trihydrate is sourced from PubChem (CID 158585628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).