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

C27H31N7O3 — CID 138562036

IUPAC5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1N1CCN(C)CC1
InChIInChI=1S/C27H31N7O3/c1-33-7-9-34(10-8-33)23-17-29-27(15-25(23)35-2)32-26-14-22(30-18-31-26)19-3-4-24(20(13-19)16-28)37-21-5-11-36-12-6-21/h3-4,13-15,17-18,21H,5-12H2,1-2H3,(H,29,30,31,32)
InChIKeyWUUSTFCZHDYSJN-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.47
Rot. Bonds7

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

5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138562036) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138562036
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1N1CCN(C)CC1
InChIInChI=1S/C27H31N7O3/c1-33-7-9-34(10-8-33)23-17-29-27(15-25(23)35-2)32-26-14-22(30-18-31-26)19-3-4-24(20(13-19)16-28)37-21-5-11-36-12-6-21/h3-4,13-15,17-18,21H,5-12H2,1-2H3,(H,29,30,31,32)
InChIKeyWUUSTFCZHDYSJN-UHFFFAOYSA-N
XLogP3.47
TPSA108.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138562036) is 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1N1CCN(C)CC1.
What is the InChIKey of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is WUUSTFCZHDYSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-33-7-9-34(10-8-33)23-17-29-27(15-25(23)35-2)32-26-14-22(30-18-31-26)19-3-4-24(20(13-19)16-28)37-21-5-11-36-12-6-21/h3-4,13-15,17-18,21H,5-12H2,1-2H3,(H,29,30,31,32).
What are the key properties of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 501.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138562036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).