4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate

C27H28ClF3N6O6 — CID 91106964

IUPAC4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CCC(=O)OCCl)n(CC)c1=O
InChIInChI=1S/C27H28ClF3N6O6/c1-3-10-36-25(40)22-24(35(4-2)26(36)41)33-23(37(22)16-43-21(39)9-8-20(38)42-15-28)18-12-32-34(14-18)13-17-6-5-7-19(11-17)27(29,30)31/h5-7,11-12,14H,3-4,8-10,13,15-16H2,1-2H3
InChIKeyJMVNQMSKTDOKFQ-UHFFFAOYSA-N
MW625.00 g/mol
LogP3.74
Rot. Bonds12

About 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate

4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate (PubChem CID 91106964) has the molecular formula C27H28ClF3N6O6 and a molecular weight of 625.00 g/mol. Its IUPAC name is 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate
PubChem CID91106964
Molecular FormulaC27H28ClF3N6O6
Molecular Weight625.00 g/mol
Exact Mass624.17
IUPAC Name4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CCC(=O)OCCl)n(CC)c1=O
InChIInChI=1S/C27H28ClF3N6O6/c1-3-10-36-25(40)22-24(35(4-2)26(36)41)33-23(37(22)16-43-21(39)9-8-20(38)42-15-28)18-12-32-34(14-18)13-17-6-5-7-19(11-17)27(29,30)31/h5-7,11-12,14H,3-4,8-10,13,15-16H2,1-2H3
InChIKeyJMVNQMSKTDOKFQ-UHFFFAOYSA-N
XLogP3.74
TPSA132.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.00
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate with MolForge

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Related Compounds

Cvt-6883
CID 11270783
1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11774068
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 9822488
A2B receptor antagonist 1
CID 9821879
8-(1-(2-chloro-5-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 9870396
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 9890439
8-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-butyl-1H-purine-2,6(3H,7H)-dione
CID 10150517
1-Propyl-8-[1-(3-trifluoromethyl-benzyl)-1H-pyrazol-4-yl]-3,7-dihydro-purine-2,6-dione
CID 10158974
8-(1-benzyl-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 10308937
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate?
The IUPAC name of 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate (CID 91106964) is 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate?
The canonical SMILES for 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CCC(=O)OCCl)n(CC)c1=O.
What is the InChIKey of 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate?
The InChIKey is JMVNQMSKTDOKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O6/c1-3-10-36-25(40)22-24(35(4-2)26(36)41)33-23(37(22)16-43-21(39)9-8-20(38)42-15-28)18-12-32-34(14-18)13-17-6-5-7-19(11-17)27(29,30)31/h5-7,11-12,14H,3-4,8-10,13,15-16H2,1-2H3.
What are the key properties of 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate?
4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate has a molecular weight of 625.00 g/mol, XLogP of 3.74, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate is sourced from PubChem (CID 91106964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).