8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile

C22H24N6O2 — CID 155458901

IUPAC8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCOCCCn1c(=O)c(C#N)cc2cnc(Nc3ccc4c(c3)CCNC4)nc21
InChIInChI=1S/C22H24N6O2/c1-2-30-9-3-8-28-20-18(10-17(12-23)21(28)29)14-25-22(27-20)26-19-5-4-16-13-24-7-6-15(16)11-19/h4-5,10-11,14,24H,2-3,6-9,13H2,1H3,(H,25,26,27)
InChIKeyZBCLTXFSOUCGEO-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.48
Rot. Bonds7

About 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile

8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458901) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458901
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCOCCCn1c(=O)c(C#N)cc2cnc(Nc3ccc4c(c3)CCNC4)nc21
InChIInChI=1S/C22H24N6O2/c1-2-30-9-3-8-28-20-18(10-17(12-23)21(28)29)14-25-22(27-20)26-19-5-4-16-13-24-7-6-15(16)11-19/h4-5,10-11,14,24H,2-3,6-9,13H2,1H3,(H,25,26,27)
InChIKeyZBCLTXFSOUCGEO-UHFFFAOYSA-N
XLogP2.48
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-oxo-8-pentan-3-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458655
8-cyclopentyl-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458377
6-tert-butyl-4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile
CID 155203117
1-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile
CID 163261431
8-cyclopentyl-7-oxo-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572426
8-(2,2-difluorocyclopentyl)-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458584
4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
CID 155195535
2-tert-butyl-6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-4-carbonitrile
CID 155203081
8-cyclopentyl-7-oxo-2-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458658
8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458581
(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 170004519
1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138522917

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458901) is 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile is CCOCCCn1c(=O)c(C#N)cc2cnc(Nc3ccc4c(c3)CCNC4)nc21.
What is the InChIKey of 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is ZBCLTXFSOUCGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-2-30-9-3-8-28-20-18(10-17(12-23)21(28)29)14-25-22(27-20)26-19-5-4-16-13-24-7-6-15(16)11-19/h4-5,10-11,14,24H,2-3,6-9,13H2,1H3,(H,25,26,27).
What are the key properties of 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile?
8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethoxypropyl)-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).