7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C30H31FN6S — CID 142967877

IUPAC7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)c1ccc2c(SNc3ccc(-c4cn(C5CCCCC5)c5ncnc(N)c45)cc3F)cccc2c1
InChIInChI=1S/C30H31FN6S/c1-36(2)22-12-13-23-19(15-22)7-6-10-27(23)38-35-26-14-11-20(16-25(26)31)24-17-37(21-8-4-3-5-9-21)30-28(24)29(32)33-18-34-30/h6-7,10-18,21,35H,3-5,8-9H2,1-2H3,(H2,32,33,34)
InChIKeyHTCKFXHEWLQSEB-UHFFFAOYSA-N
MW526.69 g/mol
LogP7.66
Rot. Bonds6

About 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142967877) has the molecular formula C30H31FN6S and a molecular weight of 526.69 g/mol. Its IUPAC name is 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID142967877
Molecular FormulaC30H31FN6S
Molecular Weight526.69 g/mol
Exact Mass526.23
IUPAC Name7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)c1ccc2c(SNc3ccc(-c4cn(C5CCCCC5)c5ncnc(N)c45)cc3F)cccc2c1
InChIInChI=1S/C30H31FN6S/c1-36(2)22-12-13-23-19(15-22)7-6-10-27(23)38-35-26-14-11-20(16-25(26)31)24-17-37(21-8-4-3-5-9-21)30-28(24)29(32)33-18-34-30/h6-7,10-18,21,35H,3-5,8-9H2,1-2H3,(H2,32,33,34)
InChIKeyHTCKFXHEWLQSEB-UHFFFAOYSA-N
XLogP7.66
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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]-2-fluorobenzenesulfinamide
CID 58089307
5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 166871957
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-phenylbenzenesulfinamide
CID 58089341
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]-3,5-dichlorobenzenesulfinamide
CID 58089362
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
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-tert-butylphenyl]benzenesulfonamide
CID 58089333
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]-3-bromo-5-chlorothiophene-2-sulfinamide
CID 58089279

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 142967877) is 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CN(C)c1ccc2c(SNc3ccc(-c4cn(C5CCCCC5)c5ncnc(N)c45)cc3F)cccc2c1.
What is the InChIKey of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HTCKFXHEWLQSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6S/c1-36(2)22-12-13-23-19(15-22)7-6-10-27(23)38-35-26-14-11-20(16-25(26)31)24-17-37(21-8-4-3-5-9-21)30-28(24)29(32)33-18-34-30/h6-7,10-18,21,35H,3-5,8-9H2,1-2H3,(H2,32,33,34).
What are the key properties of 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 526.69 g/mol, XLogP of 7.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-5-[4-[[6-(dimethylamino)naphthalen-1-yl]sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142967877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).