4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H21ClN4O2 — CID 146727779

IUPAC4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Cl)cccc1Nc1cc(Cc2ccc(C)cn2)nc2c1C(=O)N(C)C2
InChIInChI=1S/C22H21ClN4O2/c1-13-7-8-14(24-11-13)9-15-10-18(20-19(25-15)12-27(2)22(20)28)26-17-6-4-5-16(23)21(17)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,25,26)
InChIKeyRGVCSTJEPNPLGJ-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.37
Rot. Bonds5

About 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 146727779) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID146727779
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(Cl)cccc1Nc1cc(Cc2ccc(C)cn2)nc2c1C(=O)N(C)C2
InChIInChI=1S/C22H21ClN4O2/c1-13-7-8-14(24-11-13)9-15-10-18(20-19(25-15)12-27(2)22(20)28)26-17-6-4-5-16(23)21(17)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,25,26)
InChIKeyRGVCSTJEPNPLGJ-UHFFFAOYSA-N
XLogP4.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 146727779) is 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1c(Cl)cccc1Nc1cc(Cc2ccc(C)cn2)nc2c1C(=O)N(C)C2.
What is the InChIKey of 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RGVCSTJEPNPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-13-7-8-14(24-11-13)9-15-10-18(20-19(25-15)12-27(2)22(20)28)26-17-6-4-5-16(23)21(17)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,25,26).
What are the key properties of 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 408.89 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methoxyanilino)-6-methyl-2-[(5-methyl-2-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 146727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).