3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile

C26H29N5O3 — CID 85472162

IUPAC3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C26H29N5O3/c1-28-16-22(32)17-34-23-7-3-6-20(13-23)26-30-24(19-5-2-4-18(12-19)15-27)14-25(31-26)29-21-8-10-33-11-9-21/h2-7,12-14,21-22,28,32H,8-11,16-17H2,1H3,(H,29,30,31)
InChIKeyRYWPDWMIDKSXRC-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.23
Rot. Bonds9

About 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile

3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 85472162) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile
PubChem CID85472162
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C26H29N5O3/c1-28-16-22(32)17-34-23-7-3-6-20(13-23)26-30-24(19-5-2-4-18(12-19)15-27)14-25(31-26)29-21-8-10-33-11-9-21/h2-7,12-14,21-22,28,32H,8-11,16-17H2,1H3,(H,29,30,31)
InChIKeyRYWPDWMIDKSXRC-UHFFFAOYSA-N
XLogP3.23
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile (CID 85472162) is 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cccc(C#N)c3)n2)c1.
What is the InChIKey of 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is RYWPDWMIDKSXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-28-16-22(32)17-34-23-7-3-6-20(13-23)26-30-24(19-5-2-4-18(12-19)15-27)14-25(31-26)29-21-8-10-33-11-9-21/h2-7,12-14,21-22,28,32H,8-11,16-17H2,1H3,(H,29,30,31).
What are the key properties of 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile?
3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 459.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 85472162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).