2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one

C35H31F4N5O4 — CID 153449448

IUPAC2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1
InChIInChI=1S/C35H31F4N5O4/c1-21-5-16-29(48-21)30-31-32(44(34(45)42(31)2)20-24-10-11-25(36)17-28(24)35(37,38)39)41-33(40-30)43(18-22-6-12-26(46-3)13-7-22)19-23-8-14-27(47-4)15-9-23/h5-17H,18-20H2,1-4H3
InChIKeyXKYVPIQJILTKFD-UHFFFAOYSA-N
MW661.66 g/mol
LogP7.13
Rot. Bonds10

About 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one

2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one (PubChem CID 153449448) has the molecular formula C35H31F4N5O4 and a molecular weight of 661.66 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one.

Molecular Properties

Compound Name2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
PubChem CID153449448
Molecular FormulaC35H31F4N5O4
Molecular Weight661.66 g/mol
Exact Mass661.23
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1
InChIInChI=1S/C35H31F4N5O4/c1-21-5-16-29(48-21)30-31-32(44(34(45)42(31)2)20-24-10-11-25(36)17-28(24)35(37,38)39)41-33(40-30)43(18-22-6-12-26(46-3)13-7-22)19-23-8-14-27(47-4)15-9-23/h5-17H,18-20H2,1-4H3
InChIKeyXKYVPIQJILTKFD-UHFFFAOYSA-N
XLogP7.13
TPSA87.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)purine-9-carboxamide
CID 10269418
2-Amino-8-[2-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215432
2-Amino-4-(5-methylfuran-2-yl)-8-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
CID 163215442
2-Amino-8-benzyl-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215446
2-Amino-4-(5-methylfuran-2-yl)-8-(3-phenylpropyl)pteridin-7-one
CID 163215458
2-Amino-4-(5-methylfuran-2-yl)-8-[2-(4-phenylpiperidin-1-yl)ethyl]pteridin-7-one
CID 163215459
2-Amino-8-[(3-methoxyphenyl)methyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215463
2-Amino-4-(5-methylfuran-2-yl)-8-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
CID 163215469
2-Amino-4-(5-methylfuran-2-yl)-8-(2-phenylethyl)pteridin-7-one
CID 163215471
2-Amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
CID 163215476
2-Amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one
CID 163215487
2-Amino-8-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 166630387

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one (CID 153449448) is 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one.
What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1.
What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The InChIKey is XKYVPIQJILTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N5O4/c1-21-5-16-29(48-21)30-31-32(44(34(45)42(31)2)20-24-10-11-25(36)17-28(24)35(37,38)39)41-33(40-30)43(18-22-6-12-26(46-3)13-7-22)19-23-8-14-27(47-4)15-9-23/h5-17H,18-20H2,1-4H3.
What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one has a molecular weight of 661.66 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-methoxyphenyl)methyl]amino]-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one is sourced from PubChem (CID 153449448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).