7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one

C23H19ClN4O2 — CID 129073573

IUPAC7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5cncnc54)cc3C2C)cc1
InChIInChI=1S/C23H19ClN4O2/c1-14-19-9-17(27-8-7-16-11-25-13-26-22(16)27)10-20(24)21(19)23(29)28(14)12-15-3-5-18(30-2)6-4-15/h3-11,13-14H,12H2,1-2H3
InChIKeyGQQCMMSCMVIWDS-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.80
Rot. Bonds4

About 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one

7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one (PubChem CID 129073573) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
PubChem CID129073573
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5cncnc54)cc3C2C)cc1
InChIInChI=1S/C23H19ClN4O2/c1-14-19-9-17(27-8-7-16-11-25-13-26-22(16)27)10-20(24)21(19)23(29)28(14)12-15-3-5-18(30-2)6-4-15/h3-11,13-14H,12H2,1-2H3
InChIKeyGQQCMMSCMVIWDS-UHFFFAOYSA-N
XLogP4.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one (CID 129073573) is 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3c(Cl)cc(-n4ccc5cncnc54)cc3C2C)cc1.
What is the InChIKey of 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
The InChIKey is GQQCMMSCMVIWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-14-19-9-17(27-8-7-16-11-25-13-26-22(16)27)10-20(24)21(19)23(29)28(14)12-15-3-5-18(30-2)6-4-15/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one?
7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one has a molecular weight of 418.88 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one is sourced from PubChem (CID 129073573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).