2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile

C25H21ClF3N5O4 — CID 90402848

IUPAC2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(C#N)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClF3N5O4/c1-32-22-20(23(36)33(24(32)37)10-3-11-35)34(14-15-6-8-17(26)9-7-15)21(31-22)19(13-30)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,35H,3,10-11,14H2,1H3
InChIKeyFIJYMFSXTFSWIR-UHFFFAOYSA-N
MW547.92 g/mol
LogP3.53
Rot. Bonds8

About 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile

2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 90402848) has the molecular formula C25H21ClF3N5O4 and a molecular weight of 547.92 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID90402848
Molecular FormulaC25H21ClF3N5O4
Molecular Weight547.92 g/mol
Exact Mass547.12
IUPAC Name2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(C#N)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClF3N5O4/c1-32-22-20(23(36)33(24(32)37)10-3-11-35)34(14-15-6-8-17(26)9-7-15)21(31-22)19(13-30)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,35H,3,10-11,14H2,1H3
InChIKeyFIJYMFSXTFSWIR-UHFFFAOYSA-N
XLogP3.53
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile (CID 90402848) is 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile is Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(C#N)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is FIJYMFSXTFSWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O4/c1-32-22-20(23(36)33(24(32)37)10-3-11-35)34(14-15-6-8-17(26)9-7-15)21(31-22)19(13-30)16-4-2-5-18(12-16)38-25(27,28)29/h2,4-9,12,19,35H,3,10-11,14H2,1H3.
What are the key properties of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 547.92 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 90402848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).