1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol

C22H26FN5O2 — CID 6539015

IUPAC1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccc(F)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIInChI=1S/C22H26FN5O2/c1-15-4-9-19(23)20(10-15)27-22-11-21(24-14-25-22)26-16-5-7-18(8-6-16)30-13-17(29)12-28(2)3/h4-11,14,17,29H,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyRCBOIPKMQXPOTA-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.71
Rot. Bonds9

About 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol

1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol (PubChem CID 6539015) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
PubChem CID6539015
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccc(F)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIInChI=1S/C22H26FN5O2/c1-15-4-9-19(23)20(10-15)27-22-11-21(24-14-25-22)26-16-5-7-18(8-6-16)30-13-17(29)12-28(2)3/h4-11,14,17,29H,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyRCBOIPKMQXPOTA-UHFFFAOYSA-N
XLogP3.71
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol (CID 6539015) is 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol is Cc1ccc(F)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
The InChIKey is RCBOIPKMQXPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-15-4-9-19(23)20(10-15)27-22-11-21(24-14-25-22)26-16-5-7-18(8-6-16)30-13-17(29)12-28(2)3/h4-11,14,17,29H,12-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol has a molecular weight of 411.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[[6-(2-fluoro-5-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol is sourced from PubChem (CID 6539015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).