4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C27H21ClF2N4O3 — CID 118347961

IUPAC4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(Cl)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C27H21ClF2N4O3/c1-36-18-11-6-15(22(12-18)37-2)13-34-14-21-24(27(34)35)26(31-17-9-7-16(28)8-10-17)33-25(32-21)23-19(29)4-3-5-20(23)30/h3-12H,13-14H2,1-2H3,(H,31,32,33)
InChIKeyYUKSISVNEOEMKI-UHFFFAOYSA-N
MW522.94 g/mol
LogP5.99
Rot. Bonds7

About 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347961) has the molecular formula C27H21ClF2N4O3 and a molecular weight of 522.94 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347961
Molecular FormulaC27H21ClF2N4O3
Molecular Weight522.94 g/mol
Exact Mass522.13
IUPAC Name4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(Cl)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C27H21ClF2N4O3/c1-36-18-11-6-15(22(12-18)37-2)13-34-14-21-24(27(34)35)26(31-17-9-7-16(28)8-10-17)33-25(32-21)23-19(29)4-3-5-20(23)30/h3-12H,13-14H2,1-2H3,(H,31,32,33)
InChIKeyYUKSISVNEOEMKI-UHFFFAOYSA-N
XLogP5.99
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118347961) is 4-(4-chloroanilino)-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-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-(4-chloroanilino)-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(Cl)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is YUKSISVNEOEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N4O3/c1-36-18-11-6-15(22(12-18)37-2)13-34-14-21-24(27(34)35)26(31-17-9-7-16(28)8-10-17)33-25(32-21)23-19(29)4-3-5-20(23)30/h3-12H,13-14H2,1-2H3,(H,31,32,33).
What are the key properties of 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 522.94 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).