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

C26H33N5O3 — CID 85472297

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(C)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H33N5O3/c1-18-13-19(7-10-28-18)24-15-25(31(3)21-8-11-33-12-9-21)30-26(29-24)20-5-4-6-23(14-20)34-17-22(32)16-27-2/h4-7,10,13-15,21-22,27,32H,8-9,11-12,16-17H2,1-3H3
InChIKeyJLYGZFVMNYAFLI-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.09
Rot. Bonds9

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

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 85472297) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID85472297
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(C)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H33N5O3/c1-18-13-19(7-10-28-18)24-15-25(31(3)21-8-11-33-12-9-21)30-26(29-24)20-5-4-6-23(14-20)34-17-22(32)16-27-2/h4-7,10,13-15,21-22,27,32H,8-9,11-12,16-17H2,1-3H3
InChIKeyJLYGZFVMNYAFLI-UHFFFAOYSA-N
XLogP3.09
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 85472297) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-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-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccnc(C)c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is JLYGZFVMNYAFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-18-13-19(7-10-28-18)24-15-25(31(3)21-8-11-33-12-9-21)30-26(29-24)20-5-4-6-23(14-20)34-17-22(32)16-27-2/h4-7,10,13-15,21-22,27,32H,8-9,11-12,16-17H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 463.58 g/mol, XLogP of 3.09, 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-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85472297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).