1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone

C26H33N7O — CID 166898141

IUPAC1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nccc3c(NCCCN4CCc5ccccc5C4)ncnc23)CC1
InChIInChI=1S/C26H33N7O/c1-19(34)33-15-9-22(10-16-33)31-26-24-23(7-12-28-26)25(30-18-29-24)27-11-4-13-32-14-8-20-5-2-3-6-21(20)17-32/h2-3,5-7,12,18,22H,4,8-11,13-17H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyKHTAXOAYVSVOHX-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone

1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone (PubChem CID 166898141) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
PubChem CID166898141
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nccc3c(NCCCN4CCc5ccccc5C4)ncnc23)CC1
InChIInChI=1S/C26H33N7O/c1-19(34)33-15-9-22(10-16-33)31-26-24-23(7-12-28-26)25(30-18-29-24)27-11-4-13-32-14-8-20-5-2-3-6-21(20)17-32/h2-3,5-7,12,18,22H,4,8-11,13-17H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyKHTAXOAYVSVOHX-UHFFFAOYSA-N
XLogP3.31
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
CID 162518255
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
CID 90245998
1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 162518320
1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-[1,2]oxazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898239
2-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
CID 149112027
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine
CID 166898243
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 156517683
1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-fluoro-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898010
(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 162518223
7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 139483848
5-[(1-acetylpiperidin-4-yl)amino]-9-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-8-one
CID 139483758

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone (CID 166898141) is 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nccc3c(NCCCN4CCc5ccccc5C4)ncnc23)CC1.
What is the InChIKey of 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is KHTAXOAYVSVOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-19(34)33-15-9-22(10-16-33)31-26-24-23(7-12-28-26)25(30-18-29-24)27-11-4-13-32-14-8-20-5-2-3-6-21(20)17-32/h2-3,5-7,12,18,22H,4,8-11,13-17H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 459.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 166898141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).