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

C26H30N8O3 — CID 138562040

IUPAC2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile
SMILESCOc1nc(Nc2cc(-c3cc(C#N)c(OC4CCOCC4)cn3)ncn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H30N8O3/c1-33-7-9-34(10-8-33)22-3-4-24(32-26(22)35-2)31-25-14-21(29-17-30-25)20-13-18(15-27)23(16-28-20)37-19-5-11-36-12-6-19/h3-4,13-14,16-17,19H,5-12H2,1-2H3,(H,29,30,31,32)
InChIKeyVUINUZWBYJDULT-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.87
Rot. Bonds7

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

2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile (PubChem CID 138562040) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile
PubChem CID138562040
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile
SMILESCOc1nc(Nc2cc(-c3cc(C#N)c(OC4CCOCC4)cn3)ncn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H30N8O3/c1-33-7-9-34(10-8-33)22-3-4-24(32-26(22)35-2)31-25-14-21(29-17-30-25)20-13-18(15-27)23(16-28-20)37-19-5-11-36-12-6-19/h3-4,13-14,16-17,19H,5-12H2,1-2H3,(H,29,30,31,32)
InChIKeyVUINUZWBYJDULT-UHFFFAOYSA-N
XLogP2.87
TPSA121.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?
The IUPAC name of 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile (CID 138562040) is 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile.
What is the SMILES notation for 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?
The canonical SMILES for 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile is COc1nc(Nc2cc(-c3cc(C#N)c(OC4CCOCC4)cn3)ncn2)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?
The InChIKey is VUINUZWBYJDULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-33-7-9-34(10-8-33)22-3-4-24(32-26(22)35-2)31-25-14-21(29-17-30-25)20-13-18(15-27)23(16-28-20)37-19-5-11-36-12-6-19/h3-4,13-14,16-17,19H,5-12H2,1-2H3,(H,29,30,31,32).
What are the key properties of 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?
2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile has a molecular weight of 502.58 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile is sourced from PubChem (CID 138562040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).