4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C50H37ClF7N7O7 — CID 122520345

IUPAC4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(C)(OOc5ccc(CN6Cc7nc(-c8c(F)cccc8F)nc(Cl)c7C6=O)c(OC)c5)C(F)(F)F)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C50H37ClF7N7O7/c1-49(50(56,57)58,72-71-30-18-12-26(38(20-30)70-4)21-64-23-35-41(47(64)66)43(51)62-44(60-35)39-31(52)7-5-8-32(39)53)27-13-15-28(16-14-27)59-46-42-36(61-45(63-46)40-33(54)9-6-10-34(40)55)24-65(48(42)67)22-25-11-17-29(68-2)19-37(25)69-3/h5-20H,21-24H2,1-4H3,(H,59,61,63)
InChIKeySXVQXLQYIVPZJZ-UHFFFAOYSA-N
MW1016.33 g/mol
LogP10.68
Rot. Bonds15

About 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 122520345) has the molecular formula C50H37ClF7N7O7 and a molecular weight of 1016.33 g/mol. Its IUPAC name is 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID122520345
Molecular FormulaC50H37ClF7N7O7
Molecular Weight1016.33 g/mol
Exact Mass1015.23
IUPAC Name4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(C)(OOc5ccc(CN6Cc7nc(-c8c(F)cccc8F)nc(Cl)c7C6=O)c(OC)c5)C(F)(F)F)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C50H37ClF7N7O7/c1-49(50(56,57)58,72-71-30-18-12-26(38(20-30)70-4)21-64-23-35-41(47(64)66)43(51)62-44(60-35)39-31(52)7-5-8-32(39)53)27-13-15-28(16-14-27)59-46-42-36(61-45(63-46)40-33(54)9-6-10-34(40)55)24-65(48(42)67)22-25-11-17-29(68-2)19-37(25)69-3/h5-20H,21-24H2,1-4H3,(H,59,61,63)
InChIKeySXVQXLQYIVPZJZ-UHFFFAOYSA-N
XLogP10.68
TPSA150.36 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.33
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 122520345) is 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(C)(OOc5ccc(CN6Cc7nc(-c8c(F)cccc8F)nc(Cl)c7C6=O)c(OC)c5)C(F)(F)F)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is SXVQXLQYIVPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37ClF7N7O7/c1-49(50(56,57)58,72-71-30-18-12-26(38(20-30)70-4)21-64-23-35-41(47(64)66)43(51)62-44(60-35)39-31(52)7-5-8-32(39)53)27-13-15-28(16-14-27)59-46-42-36(61-45(63-46)40-33(54)9-6-10-34(40)55)24-65(48(42)67)22-25-11-17-29(68-2)19-37(25)69-3/h5-20H,21-24H2,1-4H3,(H,59,61,63).
What are the key properties of 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 1016.33 g/mol, XLogP of 10.68, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[[4-chloro-2-(2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-3-methoxyphenyl]peroxy-1,1,1-trifluoropropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 122520345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).