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

C28H37N5O4 — CID 118881212

IUPAC1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(C(C)(C)O)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H37N5O4/c1-28(2,35)25-15-19(8-11-30-25)24-16-26(33(4)21-9-12-36-13-10-21)32-27(31-24)20-6-5-7-23(14-20)37-18-22(34)17-29-3/h5-8,11,14-16,21-22,29,34-35H,9-10,12-13,17-18H2,1-4H3
InChIKeyZEZXGFRLEVAUNN-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.01
Rot. Bonds10

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

1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881212) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881212
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(C(C)(C)O)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H37N5O4/c1-28(2,35)25-15-19(8-11-30-25)24-16-26(33(4)21-9-12-36-13-10-21)32-27(31-24)20-6-5-7-23(14-20)37-18-22(34)17-29-3/h5-8,11,14-16,21-22,29,34-35H,9-10,12-13,17-18H2,1-4H3
InChIKeyZEZXGFRLEVAUNN-UHFFFAOYSA-N
XLogP3.01
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881212) is 1-[3-[4-[2-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccnc(C(C)(C)O)c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is ZEZXGFRLEVAUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-28(2,35)25-15-19(8-11-30-25)24-16-26(33(4)21-9-12-36-13-10-21)32-27(31-24)20-6-5-7-23(14-20)37-18-22(34)17-29-3/h5-8,11,14-16,21-22,29,34-35H,9-10,12-13,17-18H2,1-4H3.
What are the key properties of 1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 507.64 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).