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

C22H26FN5O2 — CID 6538995

IUPAC1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccc(F)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIInChI=1S/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyHKTRJIILONQAFK-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.71
Rot. Bonds9

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

1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (PubChem CID 6538995) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
PubChem CID6538995
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccc(F)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIInChI=1S/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyHKTRJIILONQAFK-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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (CID 6538995) is 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is Cc1ccc(F)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The InChIKey is HKTRJIILONQAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-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-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is sourced from PubChem (CID 6538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).