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

C89H74F12N12O10 — CID 158878055

IUPAC2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)N(Cc2ccc(F)cc2C(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)C3)cc1.Cc1ccc(-c2nc(N)nc3c2CC(=O)N3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/2C35H30F4N4O4.C19H14F4N4O2/c2*1-21-4-15-30(47-21)32-28-17-31(44)43(20-24-9-10-25(36)16-29(24)35(37,38)39)33(28)41-34(40-32)42(18-22-5-11-26(45-2)12-6-22)19-23-7-13-27(46-3)14-8-23;1-9-2-5-14(29-9)16-12-7-15(28)27(17(12)26-18(24)25-16)8-10-3-4-11(20)6-13(10)19(21,22)23/h2*4-16H,17-20H2,1-3H3;2-6H,7-8H2,1H3,(H2,24,25,26)
InChIKeyJCRLYQVALYGCKH-UHFFFAOYSA-N
MW1699.62 g/mol
LogP18.91
Rot. Bonds23

About 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)

2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one) (PubChem CID 158878055) has the molecular formula C89H74F12N12O10 and a molecular weight of 1699.62 g/mol. Its IUPAC name is 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one).

Molecular Properties

Compound Name2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)
PubChem CID158878055
Molecular FormulaC89H74F12N12O10
Molecular Weight1699.62 g/mol
Exact Mass1698.55
IUPAC Name2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)N(Cc2ccc(F)cc2C(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)C3)cc1.Cc1ccc(-c2nc(N)nc3c2CC(=O)N3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/2C35H30F4N4O4.C19H14F4N4O2/c2*1-21-4-15-30(47-21)32-28-17-31(44)43(20-24-9-10-25(36)16-29(24)35(37,38)39)33(28)41-34(40-32)42(18-22-5-11-26(45-2)12-6-22)19-23-7-13-27(46-3)14-8-23;1-9-2-5-14(29-9)16-12-7-15(28)27(17(12)26-18(24)25-16)8-10-3-4-11(20)6-13(10)19(21,22)23/h2*4-16H,17-20H2,1-3H3;2-6H,7-8H2,1H3,(H2,24,25,26)
InChIKeyJCRLYQVALYGCKH-UHFFFAOYSA-N
XLogP18.91
TPSA247.11 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.62
LogP ≤ 518.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
CID 158132660
CID 158132660
bis(2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one);(7Z)-2-amino-7-[(2,4-difluorophenyl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one;2-amino-7-[(2,4-difluorophenyl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 158306007
2-amino-7-[(2,4-difluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2,5-difluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
CID 158555955
9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methylamino]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one;(7Z)-7-[(1-hydroxypyridin-1-ium-4-yl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;bis(1-methoxy-4-methylbenzene);2-[(4-methoxyphenyl)methylamino]-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158922599
2-amino-7-[(2,4-difluorophenyl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-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 159337934
2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-amino-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[3-(trifluoromethyl)-4-pyridinyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane
CID 159344195
potassium;(7Z)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one;deuteriomethanethiol;4-fluoro-2-(trifluoromethoxy)benzaldehyde;(7Z)-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfanylpyrrolo[3,4-d]pyrimidin-5-one;(7Z)-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonylpyrrolo[3,4-d]pyrimidin-5-one;hydride
CID 160242267
(7S)-7-benzyl-2-chloro-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;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;2-[bis[(4-methoxyphenyl)methyl]amino]-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one
CID 160421421
bis(2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one);2-amino-7-[(2,4-difluorophenyl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 161256113

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)?
The IUPAC name of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one) (CID 158878055) is 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one).
What is the SMILES notation for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)?
The canonical SMILES for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one) is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccc(C)o3)c3c(n2)N(Cc2ccc(F)cc2C(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)C3)cc1.Cc1ccc(-c2nc(N)nc3c2CC(=O)N3Cc2ccc(F)cc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)?
The InChIKey is JCRLYQVALYGCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H30F4N4O4.C19H14F4N4O2/c2*1-21-4-15-30(47-21)32-28-17-31(44)43(20-24-9-10-25(36)16-29(24)35(37,38)39)33(28)41-34(40-32)42(18-22-5-11-26(45-2)12-6-22)19-23-7-13-27(46-3)14-8-23;1-9-2-5-14(29-9)16-12-7-15(28)27(17(12)26-18(24)25-16)8-10-3-4-11(20)6-13(10)19(21,22)23/h2*4-16H,17-20H2,1-3H3;2-6H,7-8H2,1H3,(H2,24,25,26).
What are the key properties of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one)?
2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one) has a molecular weight of 1699.62 g/mol, XLogP of 18.91, 23 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(2-[bis[(4-methoxyphenyl)methyl]amino]-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(5-methylfuran-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one) is sourced from PubChem (CID 158878055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).