1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol

C26H30F3N5O3 — CID 118881317

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H30F3N5O3/c1-30-15-20(35)16-37-21-5-3-4-17(12-21)25-32-22(18-6-7-23(31-14-18)26(27,28)29)13-24(33-25)34(2)19-8-10-36-11-9-19/h3-7,12-14,19-20,30,35H,8-11,15-16H2,1-2H3
InChIKeyVZUXPRUQRBNIGW-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.80
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881317) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881317
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H30F3N5O3/c1-30-15-20(35)16-37-21-5-3-4-17(12-21)25-32-22(18-6-7-23(31-14-18)26(27,28)29)13-24(33-25)34(2)19-8-10-36-11-9-19/h3-7,12-14,19-20,30,35H,8-11,15-16H2,1-2H3
InChIKeyVZUXPRUQRBNIGW-UHFFFAOYSA-N
XLogP3.80
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-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

Related Compounds

CID 11351021
CID 11351021
CID 16739650
CID 16739650
CID 6538995
CID 6538995
CID 6539006
CID 6539006
CID 445950
CID 445950
CID 448994
CID 448994
CID 71728186
CID 71728186
CID 6538986
CID 6538986
CID 6538997
CID 6538997
CID 6539003
CID 6539003
CID 6539004
CID 6539004
CID 4469813
CID 4469813

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881317) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is VZUXPRUQRBNIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-30-15-20(35)16-37-21-5-3-4-17(12-21)25-32-22(18-6-7-23(31-14-18)26(27,28)29)13-24(33-25)34(2)19-8-10-36-11-9-19/h3-7,12-14,19-20,30,35H,8-11,15-16H2,1-2H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 517.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).