4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide

C24H24ClFN6O3S — CID 52953332

IUPAC4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide
SMILESNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)c(Cl)c4)[nH]c3nc2=O)cc1F
InChIInChI=1S/C24H24ClFN6O3S/c25-19-9-14(2-4-22(19)36(34,35)31-17-5-7-28-8-6-17)21-10-16-13-32(24(33)30-23(16)29-21)18-3-1-15(12-27)20(26)11-18/h1-4,9-11,13,17,28,31H,5-8,12,27H2,(H,29,30,33)
InChIKeyYHTPIQJNOLRCRS-UHFFFAOYSA-N
MW531.01 g/mol
LogP2.66
Rot. Bonds6

About 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 52953332) has the molecular formula C24H24ClFN6O3S and a molecular weight of 531.01 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide
PubChem CID52953332
Molecular FormulaC24H24ClFN6O3S
Molecular Weight531.01 g/mol
Exact Mass530.13
IUPAC Name4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide
SMILESNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)c(Cl)c4)[nH]c3nc2=O)cc1F
InChIInChI=1S/C24H24ClFN6O3S/c25-19-9-14(2-4-22(19)36(34,35)31-17-5-7-28-8-6-17)21-10-16-13-32(24(33)30-23(16)29-21)18-3-1-15(12-27)20(26)11-18/h1-4,9-11,13,17,28,31H,5-8,12,27H2,(H,29,30,33)
InChIKeyYHTPIQJNOLRCRS-UHFFFAOYSA-N
XLogP2.66
TPSA134.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
CID 52953246
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 52953293
4-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylbenzenesulfonamide
CID 66581552
2-[3-[3-aminopropyl-[[4-[6-[2-fluoro-4-(piperidin-4-ylsulfamoyl)phenyl]-2-methylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methyl]amino]propyl]guanidine
CID 66581609
4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 66581768
4-[3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 66581791
2-chloro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
CID 66581851
4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide
CID 66581854
3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
CID 66581862
4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 66581930
3-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-6-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66582014
3-[3-[4-(aminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[2-(4-fluorophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
CID 70645975

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide (CID 52953332) is 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide is NCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)NC5CCNCC5)c(Cl)c4)[nH]c3nc2=O)cc1F.
What is the InChIKey of 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is YHTPIQJNOLRCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O3S/c25-19-9-14(2-4-22(19)36(34,35)31-17-5-7-28-8-6-17)21-10-16-13-32(24(33)30-23(16)29-21)18-3-1-15(12-27)20(26)11-18/h1-4,9-11,13,17,28,31H,5-8,12,27H2,(H,29,30,33).
What are the key properties of 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide?
4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 531.01 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)-3-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 52953332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).