1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol

C24H31N5O3S — CID 118881203

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3scnc3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H31N5O3S/c1-16-23(33-15-26-16)21-12-22(29(3)18-7-9-31-10-8-18)28-24(27-21)17-5-4-6-20(11-17)32-14-19(30)13-25-2/h4-6,11-12,15,18-19,25,30H,7-10,13-14H2,1-3H3
InChIKeyZYBVQKWCGZTZBN-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.15
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881203) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881203
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3scnc3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C24H31N5O3S/c1-16-23(33-15-26-16)21-12-22(29(3)18-7-9-31-10-8-18)28-24(27-21)17-5-4-6-20(11-17)32-14-19(30)13-25-2/h4-6,11-12,15,18-19,25,30H,7-10,13-14H2,1-3H3
InChIKeyZYBVQKWCGZTZBN-UHFFFAOYSA-N
XLogP3.15
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881203) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3scnc3C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is ZYBVQKWCGZTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-16-23(33-15-26-16)21-12-22(29(3)18-7-9-31-10-8-18)28-24(27-21)17-5-4-6-20(11-17)32-14-19(30)13-25-2/h4-6,11-12,15,18-19,25,30H,7-10,13-14H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 469.61 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).