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

C22H27N5O2 — CID 6538973

IUPAC1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIInChI=1S/C22H27N5O2/c1-16-6-4-5-7-20(16)26-22-12-21(23-15-24-22)25-17-8-10-19(11-9-17)29-14-18(28)13-27(2)3/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)
InChIKeyPCSKJPPAHVCSPT-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.57
Rot. Bonds9

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

1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol (PubChem CID 6538973) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
PubChem CID6538973
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
SMILESCc1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIInChI=1S/C22H27N5O2/c1-16-6-4-5-7-20(16)26-22-12-21(23-15-24-22)25-17-8-10-19(11-9-17)29-14-18(28)13-27(2)3/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)
InChIKeyPCSKJPPAHVCSPT-UHFFFAOYSA-N
XLogP3.57
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(dimethylamino)-3-[4-[[6-(2-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-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol (CID 6538973) is 1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol is Cc1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
The InChIKey is PCSKJPPAHVCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-6-4-5-7-20(16)26-22-12-21(23-15-24-22)25-17-8-10-19(11-9-17)29-14-18(28)13-27(2)3/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[[6-(2-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol has a molecular weight of 393.49 g/mol, XLogP of 3.57, 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-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol is sourced from PubChem (CID 6538973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).