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

C22H27N5O3 — CID 6538993

IUPAC1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCOc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O3/c1-27(2)14-18(28)15-30-20-10-6-17(7-11-20)25-22-23-13-12-21(26-22)24-16-4-8-19(29-3)9-5-16/h4-13,18,28H,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyACISHMVGWWWZAU-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.27
Rot. Bonds10

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

1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (PubChem CID 6538993) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
PubChem CID6538993
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCOc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIInChI=1S/C22H27N5O3/c1-27(2)14-18(28)15-30-20-10-6-17(7-11-20)25-22-23-13-12-21(26-22)24-16-4-8-19(29-3)9-5-16/h4-13,18,28H,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyACISHMVGWWWZAU-UHFFFAOYSA-N
XLogP3.27
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-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-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (CID 6538993) is 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is COc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The InChIKey is ACISHMVGWWWZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-27(2)14-18(28)15-30-20-10-6-17(7-11-20)25-22-23-13-12-21(26-22)24-16-4-8-19(29-3)9-5-16/h4-13,18,28H,14-15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol has a molecular weight of 409.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is sourced from PubChem (CID 6538993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).