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

C26H33N5O4 — CID 118881242

IUPAC1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H33N5O4/c1-27-16-21(32)17-35-22-6-4-5-19(13-22)26-29-23(18-7-10-28-25(14-18)33-3)15-24(30-26)31(2)20-8-11-34-12-9-20/h4-7,10,13-15,20-21,27,32H,8-9,11-12,16-17H2,1-3H3
InChIKeyCJUBAKKTNYMHJQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.79
Rot. Bonds10

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

1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881242) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881242
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H33N5O4/c1-27-16-21(32)17-35-22-6-4-5-19(13-22)26-29-23(18-7-10-28-25(14-18)33-3)15-24(30-26)31(2)20-8-11-34-12-9-20/h4-7,10,13-15,20-21,27,32H,8-9,11-12,16-17H2,1-3H3
InChIKeyCJUBAKKTNYMHJQ-UHFFFAOYSA-N
XLogP2.79
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881242) is 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is CJUBAKKTNYMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-27-16-21(32)17-35-22-6-4-5-19(13-22)26-29-23(18-7-10-28-25(14-18)33-3)15-24(30-26)31(2)20-8-11-34-12-9-20/h4-7,10,13-15,20-21,27,32H,8-9,11-12,16-17H2,1-3H3.
What are the key properties of 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 479.58 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxy-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).