4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate

C78H78F6N10O11 — CID 159161255

IUPAC4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate
SMILESCCCC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)C1.CCNC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1.COC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1
InChIInChI=1S/C29H30F2N4O4.C28H27F2N3O5.C21H21F2N3O2/c1-4-32-28(36)18-10-16(11-18)12-22-26-23(34-27(33-22)25-20(30)6-5-7-21(25)31)15-35(29(26)37)14-17-8-9-19(38-2)13-24(17)39-3;1-36-18-8-7-16(23(12-18)37-2)13-33-14-22-25(27(33)34)21(11-15-9-17(10-15)28(35)38-3)31-26(32-22)24-19(29)5-4-6-20(24)30;1-2-4-17(27)12-7-11(8-12)9-15-19-16(10-24-21(19)28)26-20(25-15)18-13(22)5-3-6-14(18)23/h5-9,13,16,18H,4,10-12,14-15H2,1-3H3,(H,32,36);4-8,12,15,17H,9-11,13-14H2,1-3H3;3,5-6,11-12H,2,4,7-10H2,1H3,(H,24,28)
InChIKeyKKMXGMJZBZIQKB-UHFFFAOYSA-N
MW1445.53 g/mol
LogP12.24
Rot. Bonds23

About 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate

4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 159161255) has the molecular formula C78H78F6N10O11 and a molecular weight of 1445.53 g/mol. Its IUPAC name is 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate
PubChem CID159161255
Molecular FormulaC78H78F6N10O11
Molecular Weight1445.53 g/mol
Exact Mass1444.58
IUPAC Name4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate
SMILESCCCC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)C1.CCNC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1.COC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1
InChIInChI=1S/C29H30F2N4O4.C28H27F2N3O5.C21H21F2N3O2/c1-4-32-28(36)18-10-16(11-18)12-22-26-23(34-27(33-22)25-20(30)6-5-7-21(25)31)15-35(29(26)37)14-17-8-9-19(38-2)13-24(17)39-3;1-36-18-8-7-16(23(12-18)37-2)13-33-14-22-25(27(33)34)21(11-15-9-17(10-15)28(35)38-3)31-26(32-22)24-19(29)5-4-6-20(24)30;1-2-4-17(27)12-7-11(8-12)9-15-19-16(10-24-21(19)28)26-20(25-15)18-13(22)5-3-6-14(18)23/h5-9,13,16,18H,4,10-12,14-15H2,1-3H3,(H,32,36);4-8,12,15,17H,9-11,13-14H2,1-3H3;3,5-6,11-12H,2,4,7-10H2,1H3,(H,24,28)
InChIKeyKKMXGMJZBZIQKB-UHFFFAOYSA-N
XLogP12.24
TPSA256.45 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.53
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 69937808
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347811
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,3-dimethyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347821
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347912
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347934
4-[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348001
3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide
CID 118348026
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348045
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348063
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348137
ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate
CID 118348161

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate (CID 159161255) is 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate is CCCC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)C1.CCNC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1.COC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1.
What is the InChIKey of 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?
The InChIKey is KKMXGMJZBZIQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4.C28H27F2N3O5.C21H21F2N3O2/c1-4-32-28(36)18-10-16(11-18)12-22-26-23(34-27(33-22)25-20(30)6-5-7-21(25)31)15-35(29(26)37)14-17-8-9-19(38-2)13-24(17)39-3;1-36-18-8-7-16(23(12-18)37-2)13-33-14-22-25(27(33)34)21(11-15-9-17(10-15)28(35)38-3)31-26(32-22)24-19(29)5-4-6-20(24)30;1-2-4-17(27)12-7-11(8-12)9-15-19-16(10-24-21(19)28)26-20(25-15)18-13(22)5-3-6-14(18)23/h5-9,13,16,18H,4,10-12,14-15H2,1-3H3,(H,32,36);4-8,12,15,17H,9-11,13-14H2,1-3H3;3,5-6,11-12H,2,4,7-10H2,1H3,(H,24,28).
What are the key properties of 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?
4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 1445.53 g/mol, XLogP of 12.24, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butanoylcyclobutyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]-N-ethylcyclobutane-1-carboxamide;methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 159161255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).