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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C70H62F7N9O8 — CID 161273579

IUPAC2-[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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)N(Cc2ccccc2C(F)(F)F)C(=O)C3)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1
InChIInChI=1S/C35H31F4N5O4.C35H31F3N4O4/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;1-22-8-17-30(46-22)32-28-18-31(43)42(21-25-6-4-5-7-29(25)35(36,37)38)33(28)40-34(39-32)41(19-23-9-13-26(44-2)14-10-23)20-24-11-15-27(45-3)16-12-24/h5-17H,18-20H2,1-4H3;4-17H,18-21H2,1-3H3
InChIKeyVEDJBEBGHMKXBT-UHFFFAOYSA-N
MW1290.31 g/mol
LogP14.51
Rot. Bonds20

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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161273579) has the molecular formula C70H62F7N9O8 and a molecular weight of 1290.31 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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID161273579
Molecular FormulaC70H62F7N9O8
Molecular Weight1290.31 g/mol
Exact Mass1289.46
IUPAC Name2-[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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)N(Cc2ccccc2C(F)(F)F)C(=O)C3)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n3C)cc1
InChIInChI=1S/C35H31F4N5O4.C35H31F3N4O4/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;1-22-8-17-30(46-22)32-28-18-31(43)42(21-25-6-4-5-7-29(25)35(36,37)38)33(28)40-34(39-32)41(19-23-9-13-26(44-2)14-10-23)20-24-11-15-27(45-3)16-12-24/h5-17H,18-20H2,1-4H3;4-17H,18-21H2,1-3H3
InChIKeyVEDJBEBGHMKXBT-UHFFFAOYSA-N
XLogP14.51
TPSA168.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.31
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 146364702
tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
CID 68891437
2-Amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
CID 146364703
2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one
CID 146364784
9-[(2,4-Difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one
CID 153449447
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
9-[[4-Fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
CID 153449455
2-[bis[(4-methoxyphenyl)methyl]amino]-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-5-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-one
CID 153449471
2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
CID 153449477
4-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-N,2-N-bis[(4-methoxyphenyl)methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
CID 153449482
2-amino-7-[(2-fluorophenyl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;(7Z)-2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one;2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 157531637
2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl-methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
CID 157641233

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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161273579) is 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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)N(Cc2ccccc2C(F)(F)F)C(=O)C3)cc1.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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VEDJBEBGHMKXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N5O4.C35H31F3N4O4/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;1-22-8-17-30(46-22)32-28-18-31(43)42(21-25-6-4-5-7-29(25)35(36,37)38)33(28)40-34(39-32)41(19-23-9-13-26(44-2)14-10-23)20-24-11-15-27(45-3)16-12-24/h5-17H,18-20H2,1-4H3;4-17H,18-21H2,1-3H3.
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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
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]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1290.31 g/mol, XLogP of 14.51, 20 rotatable bonds, 0 hydrogen bond donors, and 16 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;2-[bis[(4-methoxyphenyl)methyl]amino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161273579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).