1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C24H30N6O2 — CID 118881357

IUPAC1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCNCC3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C24H30N6O2/c1-25-15-20(31)16-32-21-4-2-3-18(13-21)24-29-22(17-5-9-26-10-6-17)14-23(30-24)28-19-7-11-27-12-8-19/h2-6,9-10,13-14,19-20,25,27,31H,7-8,11-12,15-16H2,1H3,(H,28,29,30)
InChIKeyQWCCFQMDEWNDSW-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.33
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881357) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881357
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCNCC3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C24H30N6O2/c1-25-15-20(31)16-32-21-4-2-3-18(13-21)24-29-22(17-5-9-26-10-6-17)14-23(30-24)28-19-7-11-27-12-8-19/h2-6,9-10,13-14,19-20,25,27,31H,7-8,11-12,15-16H2,1H3,(H,28,29,30)
InChIKeyQWCCFQMDEWNDSW-UHFFFAOYSA-N
XLogP2.33
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]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-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881357) is 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCNCC3)cc(-c3ccncc3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is QWCCFQMDEWNDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-25-15-20(31)16-32-21-4-2-3-18(13-21)24-29-22(17-5-9-26-10-6-17)14-23(30-24)28-19-7-11-27-12-8-19/h2-6,9-10,13-14,19-20,25,27,31H,7-8,11-12,15-16H2,1H3,(H,28,29,30).
What are the key properties of 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 434.54 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(piperidin-4-ylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).