1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C22H24N6O — CID 70721050

IUPAC1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCCc2ccncc2)C1
InChIInChI=1S/C22H24N6O/c1-16(29)28-14-9-18-20(15-28)26-22(19-6-2-3-10-24-19)27-21(18)25-11-4-5-17-7-12-23-13-8-17/h2-3,6-8,10,12-13H,4-5,9,11,14-15H2,1H3,(H,25,26,27)
InChIKeyXSLVNIUWOPWRIM-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.88
Rot. Bonds6

About 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 70721050) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID70721050
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCCc2ccncc2)C1
InChIInChI=1S/C22H24N6O/c1-16(29)28-14-9-18-20(15-28)26-22(19-6-2-3-10-24-19)27-21(18)25-11-4-5-17-7-12-23-13-8-17/h2-3,6-8,10,12-13H,4-5,9,11,14-15H2,1H3,(H,25,26,27)
InChIKeyXSLVNIUWOPWRIM-UHFFFAOYSA-N
XLogP2.88
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.88
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

N-[2-[(7-acetyl-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 70727327
1-[4-(2-hydroxyethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70724655
1-[4-(2-pyrazin-2-ylethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70709785
1-[2-pyridin-2-yl-4-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56867541
1-[4-[(4-fluorophenyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70780138
1-[4-[(6-methyl-2-pyridinyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70716742
1-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70710056
1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56893291
1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56874581
4-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoic acid
CID 122058595
1-[4-(2,3-dihydroxypropylamino)-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56879379
1-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95558673

Frequently Asked Questions

What is the IUPAC name of 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 70721050) is 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCCc2ccncc2)C1.
What is the InChIKey of 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is XSLVNIUWOPWRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-16(29)28-14-9-18-20(15-28)26-22(19-6-2-3-10-24-19)27-21(18)25-11-4-5-17-7-12-23-13-8-17/h2-3,6-8,10,12-13H,4-5,9,11,14-15H2,1H3,(H,25,26,27).
What are the key properties of 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 388.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 70721050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).