1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C28H31N5O3 — CID 85472561

IUPAC1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C28H31N5O3/c1-29-17-21(34)18-36-22-6-2-5-19(15-22)28-32-26(16-27(33-28)31-20-10-13-35-14-11-20)24-7-3-9-25-23(24)8-4-12-30-25/h2-9,12,15-16,20-21,29,34H,10-11,13-14,17-18H2,1H3,(H,31,32,33)
InChIKeyGTELTKFSKWYHEI-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.91
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 85472561) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID85472561
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C28H31N5O3/c1-29-17-21(34)18-36-22-6-2-5-19(15-22)28-32-26(16-27(33-28)31-20-10-13-35-14-11-20)24-7-3-9-25-23(24)8-4-12-30-25/h2-9,12,15-16,20-21,29,34H,10-11,13-14,17-18H2,1H3,(H,31,32,33)
InChIKeyGTELTKFSKWYHEI-UHFFFAOYSA-N
XLogP3.91
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-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-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 85472561) is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccc4ncccc34)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is GTELTKFSKWYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-29-17-21(34)18-36-22-6-2-5-19(15-22)28-32-26(16-27(33-28)31-20-10-13-35-14-11-20)24-7-3-9-25-23(24)8-4-12-30-25/h2-9,12,15-16,20-21,29,34H,10-11,13-14,17-18H2,1H3,(H,31,32,33).
What are the key properties of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 485.59 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85472561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).