N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide

C27H26FN7O4S — CID 10482987

IUPACN-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(Cc3nc4c([nH]3)c(=O)n(Cc3ccccc3F)c(=O)n4CC3CC3)cc2)cn1
InChIInChI=1S/C27H26FN7O4S/c1-33-16-21(13-29-33)40(38,39)32-20-10-8-17(9-11-20)12-23-30-24-25(31-23)34(14-18-6-7-18)27(37)35(26(24)36)15-19-4-2-3-5-22(19)28/h2-5,8-11,13,16,18,32H,6-7,12,14-15H2,1H3,(H,30,31)
InChIKeyVCKLIWXLPHUGCX-UHFFFAOYSA-N
MW563.62 g/mol
LogP2.61
Rot. Bonds9

About N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 10482987) has the molecular formula C27H26FN7O4S and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide
PubChem CID10482987
Molecular FormulaC27H26FN7O4S
Molecular Weight563.62 g/mol
Exact Mass563.18
IUPAC NameN-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(Cc3nc4c([nH]3)c(=O)n(Cc3ccccc3F)c(=O)n4CC3CC3)cc2)cn1
InChIInChI=1S/C27H26FN7O4S/c1-33-16-21(13-29-33)40(38,39)32-20-10-8-17(9-11-20)12-23-30-24-25(31-23)34(14-18-6-7-18)27(37)35(26(24)36)15-19-4-2-3-5-22(19)28/h2-5,8-11,13,16,18,32H,6-7,12,14-15H2,1H3,(H,30,31)
InChIKeyVCKLIWXLPHUGCX-UHFFFAOYSA-N
XLogP2.61
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-{[3-Butyl-1-(2-Fluorobenzyl)-2,6-Dioxo-2,3,6,7-Tetrahydro-1h-Purin-8-Yl]methyl}phenyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 10032488
8-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 44236421
8-[1-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894241
N-(4-((1-(2-fluorobenzyl)-3-(cyclopropylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 9938116
N-(4-((1-(2-fluorobenzyl)-3-(cyclopropylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 10031080
8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-butyl-1H-purine-2,6(3H,7H)-dione
CID 10150517
N-(4-((1-(2-fluorobenzyl)-3-(cyclopropylmethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 10258200
N-(4-((1-(2-fluorobenzyl)-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 10438766
8-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11495641
8-(1-(2,4,6-trifluorobenzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11496023
1-ethyl-8-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-methyl-7H-purine-2,6-dione
CID 11508923
8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 11544894

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide (CID 10482987) is N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc(Cc3nc4c([nH]3)c(=O)n(Cc3ccccc3F)c(=O)n4CC3CC3)cc2)cn1.
What is the InChIKey of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is VCKLIWXLPHUGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O4S/c1-33-16-21(13-29-33)40(38,39)32-20-10-8-17(9-11-20)12-23-30-24-25(31-23)34(14-18-6-7-18)27(37)35(26(24)36)15-19-4-2-3-5-22(19)28/h2-5,8-11,13,16,18,32H,6-7,12,14-15H2,1H3,(H,30,31).
What are the key properties of N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide?
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 563.62 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 10482987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).