5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C26H29N7O2 — CID 138562112

IUPAC5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ncn3)nc2)CC1
InChIInChI=1S/C26H29N7O2/c1-32-8-10-33(11-9-32)21-3-5-25(28-17-21)31-26-15-23(29-18-30-26)19-2-4-24(20(14-19)16-27)35-22-6-12-34-13-7-22/h2-5,14-15,17-18,22H,6-13H2,1H3,(H,28,29,30,31)
InChIKeyPGHZLOVAZOKALJ-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.46
Rot. Bonds6

About 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138562112) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138562112
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ncn3)nc2)CC1
InChIInChI=1S/C26H29N7O2/c1-32-8-10-33(11-9-32)21-3-5-25(28-17-21)31-26-15-23(29-18-30-26)19-2-4-24(20(14-19)16-27)35-22-6-12-34-13-7-22/h2-5,14-15,17-18,22H,6-13H2,1H3,(H,28,29,30,31)
InChIKeyPGHZLOVAZOKALJ-UHFFFAOYSA-N
XLogP3.46
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138562112) is 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ncn3)nc2)CC1.
What is the InChIKey of 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is PGHZLOVAZOKALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-32-8-10-33(11-9-32)21-3-5-25(28-17-21)31-26-15-23(29-18-30-26)19-2-4-24(20(14-19)16-27)35-22-6-12-34-13-7-22/h2-5,14-15,17-18,22H,6-13H2,1H3,(H,28,29,30,31).
What are the key properties of 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 471.57 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138562112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).