N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide

C29H26FN5OS — CID 58089341

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(-c4ccccc4)cc3)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C29H26FN5OS/c30-25-16-21(24-17-35(22-8-4-5-9-22)29-27(24)28(31)32-18-33-29)12-15-26(25)34-37(36)23-13-10-20(11-14-23)19-6-2-1-3-7-19/h1-3,6-7,10-18,22,34H,4-5,8-9H2,(H2,31,32,33)
InChIKeyQVDTWNNXFDOMKE-UHFFFAOYSA-N
MW511.63 g/mol
LogP6.74
Rot. Bonds6

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide (PubChem CID 58089341) has the molecular formula C29H26FN5OS and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
PubChem CID58089341
Molecular FormulaC29H26FN5OS
Molecular Weight511.63 g/mol
Exact Mass511.18
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(-c4ccccc4)cc3)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C29H26FN5OS/c30-25-16-21(24-17-35(22-8-4-5-9-22)29-27(24)28(31)32-18-33-29)12-15-26(25)34-37(36)23-13-10-20(11-14-23)19-6-2-1-3-7-19/h1-3,6-7,10-18,22,34H,4-5,8-9H2,(H2,31,32,33)
InChIKeyQVDTWNNXFDOMKE-UHFFFAOYSA-N
XLogP6.74
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-fluorobenzenesulfinamide
CID 58089307
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3,5-dichlorobenzenesulfinamide
CID 58089362
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide
CID 58089251
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4,5-trichlorobenzenesulfinamide
CID 142967913
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide
CID 58089279
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]-4-iodobenzenesulfinamide
CID 142967828
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfinamide
CID 58089272
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-(trifluoromethoxy)benzenesulfinamide
CID 58089266
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfinamide
CID 58089366
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
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]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 161471859

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide (CID 58089341) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide is Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(-c4ccccc4)cc3)c(F)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide?
The InChIKey is QVDTWNNXFDOMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5OS/c30-25-16-21(24-17-35(22-8-4-5-9-22)29-27(24)28(31)32-18-33-29)12-15-26(25)34-37(36)23-13-10-20(11-14-23)19-6-2-1-3-7-19/h1-3,6-7,10-18,22,34H,4-5,8-9H2,(H2,31,32,33).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide has a molecular weight of 511.63 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-phenylbenzenesulfinamide is sourced from PubChem (CID 58089341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).