6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile

C27H24N6O3 — CID 166628088

IUPAC6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H24N6O3/c1-4-11-30-23-14-24(33-27(32-23)31-20-8-5-17(15-28)6-9-20)36-26-22(34-2)13-19-12-18(16-29)7-10-21(19)25(26)35-3/h5-10,12-14H,4,11H2,1-3H3,(H2,30,31,32,33)
InChIKeyWMTKXGPZOYFHAV-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.75
Rot. Bonds9

About 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile

6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (PubChem CID 166628088) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
PubChem CID166628088
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C27H24N6O3/c1-4-11-30-23-14-24(33-27(32-23)31-20-8-5-17(15-28)6-9-20)36-26-22(34-2)13-19-12-18(16-29)7-10-21(19)25(26)35-3/h5-10,12-14H,4,11H2,1-3H3,(H2,30,31,32,33)
InChIKeyWMTKXGPZOYFHAV-UHFFFAOYSA-N
XLogP5.75
TPSA125.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (CID 166628088) is 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is CCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The InChIKey is WMTKXGPZOYFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-4-11-30-23-14-24(33-27(32-23)31-20-8-5-17(15-28)6-9-20)36-26-22(34-2)13-19-12-18(16-29)7-10-21(19)25(26)35-3/h5-10,12-14H,4,11H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile has a molecular weight of 480.53 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-cyanoanilino)-6-(propylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 166628088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).