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

C20H27N5O — CID 56874581

IUPAC1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCCCCCCNc1nc(-c2cccnc2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H27N5O/c1-3-4-5-6-11-22-20-17-9-12-25(15(2)26)14-18(17)23-19(24-20)16-8-7-10-21-13-16/h7-8,10,13H,3-6,9,11-12,14H2,1-2H3,(H,22,23,24)
InChIKeyKLXDZJKAJIZKGB-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.44
Rot. Bonds7

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

1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56874581) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56874581
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCCCCCCNc1nc(-c2cccnc2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H27N5O/c1-3-4-5-6-11-22-20-17-9-12-25(15(2)26)14-18(17)23-19(24-20)16-8-7-10-21-13-16/h7-8,10,13H,3-6,9,11-12,14H2,1-2H3,(H,22,23,24)
InChIKeyKLXDZJKAJIZKGB-UHFFFAOYSA-N
XLogP3.44
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95527592
1-[4-[[(2R)-1-(dimethylamino)butan-2-yl]amino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95557334
(2R)-2-[(7-acetyl-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]propanamide
CID 56875797
1-[2-pyridin-3-yl-4-(1-pyridin-3-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56879894
1-[4-[[(1R)-1-phenylethyl]amino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95713430
1-[2-pyridin-2-yl-4-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56867541
1-[2-pyridin-2-yl-4-(3-pyridin-4-ylpropylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70721050
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-[4-[[(2S)-2-hydroxybutyl]amino]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95551557
1-[4-(2-hydroxyethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70724655
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
N-[2-[(7-acetyl-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 70727327

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56874581) is 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CCCCCCNc1nc(-c2cccnc2)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is KLXDZJKAJIZKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-4-5-6-11-22-20-17-9-12-25(15(2)26)14-18(17)23-19(24-20)16-8-7-10-21-13-16/h7-8,10,13H,3-6,9,11-12,14H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56874581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).