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

C34H30F2N4O4 — CID 153449471

IUPAC2-[bis[(4-methoxyphenyl)methyl]amino]-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-5-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccco3)c3c(n2)C(Cc2ccc(F)cc2F)C(=O)N3C)cc1
InChIInChI=1S/C34H30F2N4O4/c1-39-32-30(27(33(39)41)17-23-10-11-24(35)18-28(23)36)37-34(38-31(32)29-5-4-16-44-29)40(19-21-6-12-25(42-2)13-7-21)20-22-8-14-26(43-3)15-9-22/h4-16,18,27H,17,19-20H2,1-3H3
InChIKeyMHGNTALSLIZRNV-UHFFFAOYSA-N
MW596.63 g/mol
LogP6.54
Rot. Bonds10

About 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)-5-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-one (PubChem CID 153449471) has the molecular formula C34H30F2N4O4 and a molecular weight of 596.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[bis[(4-methoxyphenyl)methyl]amino]-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-5-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-one
PubChem CID153449471
Molecular FormulaC34H30F2N4O4
Molecular Weight596.63 g/mol
Exact Mass596.22
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]amino]-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-5-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccco3)c3c(n2)C(Cc2ccc(F)cc2F)C(=O)N3C)cc1
InChIInChI=1S/C34H30F2N4O4/c1-39-32-30(27(33(39)41)17-23-10-11-24(35)18-28(23)36)37-34(38-31(32)29-5-4-16-44-29)40(19-21-6-12-25(42-2)13-7-21)20-22-8-14-26(43-3)15-9-22/h4-16,18,27H,17,19-20H2,1-3H3
InChIKeyMHGNTALSLIZRNV-UHFFFAOYSA-N
XLogP6.54
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-amino-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)purine-9-carboxamide
CID 10269418
2-chloro-6-(2-furyl)-9-(4-methoxyphenylmethyl)-9H-purine
CID 5270751
9-(2,6-Difluoro-benzyl)-6-furan-2-yl-9H-purin-2-ylamine
CID 9967147
6-(2-Furyl)-9-[(4-methoxyphenyl)methyl]purin-2-amine
CID 44401884
N-benzyl-6-(furan-2-yl)-2-methylpurine-9-carboxamide
CID 44449493
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706756
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-phenylethyl)pteridin-7-one
CID 163215471
2-Amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one
CID 163215487
2-(4-Methylpiperazin-1-yl)-4-(2-furanyl)-6-(3-furanyl)pyrimidine
CID 10448104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3ccco3)c3c(n2)C(Cc2ccc(F)cc2F)C(=O)N3C)cc1.
What is the InChIKey of 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?
The InChIKey is MHGNTALSLIZRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O4/c1-39-32-30(27(33(39)41)17-23-10-11-24(35)18-28(23)36)37-34(38-31(32)29-5-4-16-44-29)40(19-21-6-12-25(42-2)13-7-21)20-22-8-14-26(43-3)15-9-22/h4-16,18,27H,17,19-20H2,1-3H3.
What are the key properties of 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)-5-methyl-7H-pyrrolo[3,2-d]pyrimidin-6-one has a molecular weight of 596.63 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153449471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).