4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C23H20ClF2N3O3 — CID 118347842

IUPAC4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1cc(OC(C)C)ccc1CN1Cc2nc(-c3c(F)cccc3F)nc(Cl)c2C1=O
InChIInChI=1S/C23H20ClF2N3O3/c1-12(2)32-14-8-7-13(18(9-14)31-3)10-29-11-17-20(23(29)30)21(24)28-22(27-17)19-15(25)5-4-6-16(19)26/h4-9,12H,10-11H2,1-3H3
InChIKeyJCCSBBGMAOOALJ-UHFFFAOYSA-N
MW459.88 g/mol
LogP5.03
Rot. Bonds6

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347842) has the molecular formula C23H20ClF2N3O3 and a molecular weight of 459.88 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347842
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1cc(OC(C)C)ccc1CN1Cc2nc(-c3c(F)cccc3F)nc(Cl)c2C1=O
InChIInChI=1S/C23H20ClF2N3O3/c1-12(2)32-14-8-7-13(18(9-14)31-3)10-29-11-17-20(23(29)30)21(24)28-22(27-17)19-15(25)5-4-6-16(19)26/h4-9,12H,10-11H2,1-3H3
InChIKeyJCCSBBGMAOOALJ-UHFFFAOYSA-N
XLogP5.03
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.88
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118347842) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1cc(OC(C)C)ccc1CN1Cc2nc(-c3c(F)cccc3F)nc(Cl)c2C1=O.
What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is JCCSBBGMAOOALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-12(2)32-14-8-7-13(18(9-14)31-3)10-29-11-17-20(23(29)30)21(24)28-22(27-17)19-15(25)5-4-6-16(19)26/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 459.88 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).