3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile

C27H38N8O2 — CID 146645723

IUPAC3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile
SMILESCCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3ccc(OCCOC)cc3n2)CC(CC)N1CCC#N
InChIInChI=1S/C27H38N8O2/c1-5-20-15-19(16-21(6-2)35(20)11-7-10-28)29-27-30-24-17-22(37-13-12-36-4)8-9-23(24)26(32-27)31-25-14-18(3)33-34-25/h8-9,14,17,19-21H,5-7,11-13,15-16H2,1-4H3,(H3,29,30,31,32,33,34)
InChIKeyWBUWUPSAXHGRNG-UHFFFAOYSA-N
MW506.66 g/mol
LogP4.78
Rot. Bonds12

About 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile

3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 146645723) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID146645723
Molecular FormulaC27H38N8O2
Molecular Weight506.66 g/mol
Exact Mass506.31
IUPAC Name3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile
SMILESCCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3ccc(OCCOC)cc3n2)CC(CC)N1CCC#N
InChIInChI=1S/C27H38N8O2/c1-5-20-15-19(16-21(6-2)35(20)11-7-10-28)29-27-30-24-17-22(37-13-12-36-4)8-9-23(24)26(32-27)31-25-14-18(3)33-34-25/h8-9,14,17,19-21H,5-7,11-13,15-16H2,1-4H3,(H3,29,30,31,32,33,34)
InChIKeyWBUWUPSAXHGRNG-UHFFFAOYSA-N
XLogP4.78
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Defosbarasertib
CID 16007391
N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(propyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-5-yl}acetamide
CID 16221393
ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]-(2-hydroxyethyl)azanium
CID 27281672
N-[3-[4-(1H-indazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]oxyphenyl]prop-2-enamide
CID 122186150
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine
CID 127047354
2-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 6618999
(6,7-Diethoxy-quinazolin-4-yl)-[3-(1H-pyrazol-3-yl)-phenyl]-amine
CID 10287149
2-{3-[(7-{3-[ethyl(3-hydroxypropyl)amino]propoxy}-quinazolin-4-yl)amino]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide
CID 57519548
1-(6,7-Dimethoxyquinazolin-4-yl)-n3-(4-(1-methylpiperidin-3-yloxy)phenyl)-1h-1,2,4-triazole-3,5-diamine
CID 68976126
Grk6-IN-1
CID 163196291
N-(3-ethoxypropyl)-8,9-dimethoxy-2-phenyl[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010878
N-cycloheptyl-7-methoxy-2-(4-(pyrrolidin-1-yl)piperidin-1-yl)quinazolin-4-amine
CID 44561334

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile (CID 146645723) is 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile is CCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3ccc(OCCOC)cc3n2)CC(CC)N1CCC#N.
What is the InChIKey of 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is WBUWUPSAXHGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-5-20-15-19(16-21(6-2)35(20)11-7-10-28)29-27-30-24-17-22(37-13-12-36-4)8-9-23(24)26(32-27)31-25-14-18(3)33-34-25/h8-9,14,17,19-21H,5-7,11-13,15-16H2,1-4H3,(H3,29,30,31,32,33,34).
What are the key properties of 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile?
3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 506.66 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 146645723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).