3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol

C22H23FN4O2 — CID 22060684

IUPAC3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol
SMILESCCOC1CCCc2ccc(Nc3nc(Nc4cccc(O)c4)ncc3F)cc21
InChIInChI=1S/C22H23FN4O2/c1-2-29-20-8-3-5-14-9-10-16(12-18(14)20)25-21-19(23)13-24-22(27-21)26-15-6-4-7-17(28)11-15/h4,6-7,9-13,20,28H,2-3,5,8H2,1H3,(H2,24,25,26,27)
InChIKeyOGJDWHRWMBVVGX-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.22
Rot. Bonds6

About 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol

3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol (PubChem CID 22060684) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol
PubChem CID22060684
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol
SMILESCCOC1CCCc2ccc(Nc3nc(Nc4cccc(O)c4)ncc3F)cc21
InChIInChI=1S/C22H23FN4O2/c1-2-29-20-8-3-5-14-9-10-16(12-18(14)20)25-21-19(23)13-24-22(27-21)26-15-6-4-7-17(28)11-15/h4,6-7,9-13,20,28H,2-3,5,8H2,1H3,(H2,24,25,26,27)
InChIKeyOGJDWHRWMBVVGX-UHFFFAOYSA-N
XLogP5.22
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol 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

CID 22060268
CID 22060268
CID 44530286
CID 44530286
CID 44532552
CID 44532552
CID 22060237
CID 22060237
CID 10310548
CID 10310548
CID 11531374
CID 11531374
CID 11596413
CID 11596413
CID 59174398
CID 59174398
CID 131704402
CID 131704402
CID 155926734
CID 155926734
CID 11539717
CID 11539717
CID 118905413
CID 118905413

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol (CID 22060684) is 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol is CCOC1CCCc2ccc(Nc3nc(Nc4cccc(O)c4)ncc3F)cc21.
What is the InChIKey of 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
The InChIKey is OGJDWHRWMBVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-2-29-20-8-3-5-14-9-10-16(12-18(14)20)25-21-19(23)13-24-22(27-21)26-15-6-4-7-17(28)11-15/h4,6-7,9-13,20,28H,2-3,5,8H2,1H3,(H2,24,25,26,27).
What are the key properties of 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol has a molecular weight of 394.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(8-ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 22060684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).