2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline

C23H16Cl2N4 — CID 86626622

IUPAC2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline
SMILESCc1cccc2cc(Cn3ccc4c(Cl)ncnc43)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H16Cl2N4/c1-14-5-4-6-15-11-16(12-29-10-9-18-22(25)26-13-27-23(18)29)21(28-20(14)15)17-7-2-3-8-19(17)24/h2-11,13H,12H2,1H3
InChIKeyPFOSJQOKEZTUHN-UHFFFAOYSA-N
MW419.32 g/mol
LogP6.31
Rot. Bonds3

About 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline

2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline (PubChem CID 86626622) has the molecular formula C23H16Cl2N4 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline
PubChem CID86626622
Molecular FormulaC23H16Cl2N4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Name2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline
SMILESCc1cccc2cc(Cn3ccc4c(Cl)ncnc43)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H16Cl2N4/c1-14-5-4-6-15-11-16(12-29-10-9-18-22(25)26-13-27-23(18)29)21(28-20(14)15)17-7-2-3-8-19(17)24/h2-11,13H,12H2,1H3
InChIKeyPFOSJQOKEZTUHN-UHFFFAOYSA-N
XLogP6.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline?
The IUPAC name of 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline (CID 86626622) is 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline?
The canonical SMILES for 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline is Cc1cccc2cc(Cn3ccc4c(Cl)ncnc43)c(-c3ccccc3Cl)nc12.
What is the InChIKey of 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline?
The InChIKey is PFOSJQOKEZTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4/c1-14-5-4-6-15-11-16(12-29-10-9-18-22(25)26-13-27-23(18)29)21(28-20(14)15)17-7-2-3-8-19(17)24/h2-11,13H,12H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline?
2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline has a molecular weight of 419.32 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-8-methylquinoline is sourced from PubChem (CID 86626622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).