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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Related Compounds

7-[[5-[2-(Diethylamino)ethoxy]pyrimidin-2-yl]amino]-1-ethyl-3-phenyl-1,6-naphthyridin-2-one
CID 73506568
3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
CID 58057742
3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 58057903
1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5,6-difluoro-3H-indol-2-one
CID 71228682
N-[(3-fluorophenyl)methyl]-2-[6-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]-3-pyridinyl]acetamide
CID 90310176
5,5,5-Trifluoro-1-[3-[7-(5-methoxypyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
CID 153218493
1-[3-[7-(5-Ethoxypyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 157221316
1-[3-[7-[4-Amino-5-(2-hydroxyethoxy)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one
CID 159300558
1-(2-Morpholin-4-yl-4-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-phenylethanone
CID 168923600
5-[[5-Methoxy-4-(2-pyridin-2-ylethylamino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 57477100
3-[[3-[5-(3-Hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58486114
2-[6-[[4-Butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
CID 67979493

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).