1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one

C22H22N4O3 — CID 71228676

IUPAC1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ccc2c(n1)N(Cc1cccc(-c3ncc(OCCCO)cn3)c1)C(=O)C2
InChIInChI=1S/C22H22N4O3/c1-15-6-7-18-11-20(28)26(22(18)25-15)14-16-4-2-5-17(10-16)21-23-12-19(13-24-21)29-9-3-8-27/h2,4-7,10,12-13,27H,3,8-9,11,14H2,1H3
InChIKeyLLBOPNDHLSQMFH-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.70
Rot. Bonds7

About 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one

1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 71228676) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID71228676
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1ccc2c(n1)N(Cc1cccc(-c3ncc(OCCCO)cn3)c1)C(=O)C2
InChIInChI=1S/C22H22N4O3/c1-15-6-7-18-11-20(28)26(22(18)25-15)14-16-4-2-5-17(10-16)21-23-12-19(13-24-21)29-9-3-8-27/h2,4-7,10,12-13,27H,3,8-9,11,14H2,1H3
InChIKeyLLBOPNDHLSQMFH-UHFFFAOYSA-N
XLogP2.70
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one (CID 71228676) is 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one is Cc1ccc2c(n1)N(Cc1cccc(-c3ncc(OCCCO)cn3)c1)C(=O)C2.
What is the InChIKey of 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is LLBOPNDHLSQMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-6-7-18-11-20(28)26(22(18)25-15)14-16-4-2-5-17(10-16)21-23-12-19(13-24-21)29-9-3-8-27/h2,4-7,10,12-13,27H,3,8-9,11,14H2,1H3.
What are the key properties of 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?
1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 390.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 71228676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).