(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide

C21H17ClN8O3 — CID 67184601

IUPAC(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide
SMILESCCOC[C@H](Oc1nc(-c2ncccc2Cl)nc2[nH]ncc12)C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C21H17ClN8O3/c1-2-32-11-15(20(31)27-16-6-5-12(8-23)9-25-16)33-21-13-10-26-30-18(13)28-19(29-21)17-14(22)4-3-7-24-17/h3-7,9-10,15H,2,11H2,1H3,(H,25,27,31)(H,26,28,29,30)/t15-/m0/s1
InChIKeyQBVYUWCXIRIDLZ-HNNXBMFYSA-N
MW464.87 g/mol
LogP2.76
Rot. Bonds8

About (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide

(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide (PubChem CID 67184601) has the molecular formula C21H17ClN8O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide
PubChem CID67184601
Molecular FormulaC21H17ClN8O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide
SMILESCCOC[C@H](Oc1nc(-c2ncccc2Cl)nc2[nH]ncc12)C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C21H17ClN8O3/c1-2-32-11-15(20(31)27-16-6-5-12(8-23)9-25-16)33-21-13-10-26-30-18(13)28-19(29-21)17-14(22)4-3-7-24-17/h3-7,9-10,15H,2,11H2,1H3,(H,25,27,31)(H,26,28,29,30)/t15-/m0/s1
InChIKeyQBVYUWCXIRIDLZ-HNNXBMFYSA-N
XLogP2.76
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide with MolForge

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Related Compounds

(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-propan-2-yloxypropanamide
CID 67184380
(2S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-[[6-(3-chloro-2-methylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-methyl-2-pyridinyl)propanamide
CID 91455370
N-(5-cyano-2-pyridinyl)-2-[1-(2,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanamide
CID 76550410
2-[[6-(2-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(1,2-oxazol-3-yl)-3-propan-2-yloxypropanamide
CID 67186519
(2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide
CID 67184912
3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-2-[1-(3-chloro-2-pyridinyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide
CID 76550491
2-chloro-N-(5-cyano-2-pyridinyl)acetamide
CID 44574293
(2S)-N-(5-cyano-2-pyridinyl)-3-(2-hydroxyethoxy)-2-[1-(5-isocyano-2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropanamide
CID 59279470
N-(5-chloro-2-pyridinyl)-2-(4-cyanophenoxy)propanamide
CID 51140376
N-(5-cyano-2-pyridinyl)-2-ethylhexanamide
CID 55063088
2-[1-(2-chloro-6-cyanophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-(1-hydroxypropan-2-yloxy)-N-(5-methyl-2-pyridinyl)propanamide
CID 76550400
N-(5-cyano-2-pyridinyl)-4-methylpentanamide
CID 55209976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide?
The IUPAC name of (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide (CID 67184601) is (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide.
What is the SMILES notation for (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide?
The canonical SMILES for (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide is CCOC[C@H](Oc1nc(-c2ncccc2Cl)nc2[nH]ncc12)C(=O)Nc1ccc(C#N)cn1.
What is the InChIKey of (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide?
The InChIKey is QBVYUWCXIRIDLZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17ClN8O3/c1-2-32-11-15(20(31)27-16-6-5-12(8-23)9-25-16)33-21-13-10-26-30-18(13)28-19(29-21)17-14(22)4-3-7-24-17/h3-7,9-10,15H,2,11H2,1H3,(H,25,27,31)(H,26,28,29,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide?
(2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide has a molecular weight of 464.87 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(3-chloro-2-pyridinyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(5-cyano-2-pyridinyl)-3-ethoxypropanamide is sourced from PubChem (CID 67184601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).