6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C23H22ClN5O2 — CID 137366422

IUPAC6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc3c(c2=O)CN(c2cc(Cl)nc4[nH]ccc24)C(C)C3)cc1
InChIInChI=1S/C23H22ClN5O2/c1-14-9-19-18(12-29(14)20-10-21(24)27-22-17(20)7-8-25-22)23(30)28(13-26-19)11-15-3-5-16(31-2)6-4-15/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,25,27)
InChIKeyHWWHQVNLTRYSHM-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.78
Rot. Bonds4

About 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 137366422) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID137366422
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc3c(c2=O)CN(c2cc(Cl)nc4[nH]ccc24)C(C)C3)cc1
InChIInChI=1S/C23H22ClN5O2/c1-14-9-19-18(12-29(14)20-10-21(24)27-22-17(20)7-8-25-22)23(30)28(13-26-19)11-15-3-5-16(31-2)6-4-15/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,25,27)
InChIKeyHWWHQVNLTRYSHM-UHFFFAOYSA-N
XLogP3.78
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 137366422) is 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COc1ccc(Cn2cnc3c(c2=O)CN(c2cc(Cl)nc4[nH]ccc24)C(C)C3)cc1.
What is the InChIKey of 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HWWHQVNLTRYSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-9-19-18(12-29(14)20-10-21(24)27-22-17(20)7-8-25-22)23(30)28(13-26-19)11-15-3-5-16(31-2)6-4-15/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,25,27).
What are the key properties of 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 435.92 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-[(4-methoxyphenyl)methyl]-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137366422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).