3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C21H16FN5O3 — CID 67023724

IUPAC3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC#COc1n[nH]c2ncnc(Nc3ccc(OCc4cccc(F)c4)c(OC)c3)c12
InChIInChI=1S/C21H16FN5O3/c1-3-29-21-18-19(23-12-24-20(18)26-27-21)25-15-7-8-16(17(10-15)28-2)30-11-13-5-4-6-14(22)9-13/h1,4-10,12H,11H2,2H3,(H2,23,24,25,26,27)
InChIKeyOQQBXSDIDOOTQB-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.79
Rot. Bonds7

About 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 67023724) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID67023724
Molecular FormulaC21H16FN5O3
Molecular Weight405.39 g/mol
Exact Mass405.12
IUPAC Name3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC#COc1n[nH]c2ncnc(Nc3ccc(OCc4cccc(F)c4)c(OC)c3)c12
InChIInChI=1S/C21H16FN5O3/c1-3-29-21-18-19(23-12-24-20(18)26-27-21)25-15-7-8-16(17(10-15)28-2)30-11-13-5-4-6-14(22)9-13/h1,4-10,12H,11H2,2H3,(H2,23,24,25,26,27)
InChIKeyOQQBXSDIDOOTQB-UHFFFAOYSA-N
XLogP3.79
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl methanesulfonate
CID 11555176
3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 67020626
4-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]aniline
CID 3348285
N'-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]propanediamide
CID 22137941
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
CID 143645773
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine
CID 11496868
N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-amine
CID 71663311
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(4-pent-4-ynylpiperazin-1-yl)methyl]pyrimidin-4-amine
CID 51346889
4-(chloromethyl)-1-[(3-fluorophenyl)methoxy]-2-methoxybenzene
CID 29053593
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 69087263

Frequently Asked Questions

What is the IUPAC name of 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 67023724) is 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is C#COc1n[nH]c2ncnc(Nc3ccc(OCc4cccc(F)c4)c(OC)c3)c12.
What is the InChIKey of 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is OQQBXSDIDOOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3/c1-3-29-21-18-19(23-12-24-20(18)26-27-21)25-15-7-8-16(17(10-15)28-2)30-11-13-5-4-6-14(22)9-13/h1,4-10,12H,11H2,2H3,(H2,23,24,25,26,27).
What are the key properties of 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 405.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynoxy-N-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 67023724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).