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

C29H28N6O3 — CID 166627314

IUPAC6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C29H28N6O3/c1-4-5-6-13-32-25-16-26(35-29(34-25)33-22-10-7-19(17-30)8-11-22)38-28-24(36-2)15-21-14-20(18-31)9-12-23(21)27(28)37-3/h7-12,14-16H,4-6,13H2,1-3H3,(H2,32,33,34,35)
InChIKeyPDNSTVKJVRKBRB-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.53
Rot. Bonds11

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

6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (PubChem CID 166627314) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
PubChem CID166627314
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile
SMILESCCCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C29H28N6O3/c1-4-5-6-13-32-25-16-26(35-29(34-25)33-22-10-7-19(17-30)8-11-22)38-28-24(36-2)15-21-14-20(18-31)9-12-23(21)27(28)37-3/h7-12,14-16H,4-6,13H2,1-3H3,(H2,32,33,34,35)
InChIKeyPDNSTVKJVRKBRB-UHFFFAOYSA-N
XLogP6.53
TPSA125.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile (CID 166627314) is 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is CCCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
The InChIKey is PDNSTVKJVRKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-4-5-6-13-32-25-16-26(35-29(34-25)33-22-10-7-19(17-30)8-11-22)38-28-24(36-2)15-21-14-20(18-31)9-12-23(21)27(28)37-3/h7-12,14-16H,4-6,13H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile?
6-[2-(4-cyanoanilino)-6-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile has a molecular weight of 508.58 g/mol, XLogP of 6.53, 11 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-(pentylamino)pyrimidin-4-yl]oxy-5,7-dimethoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 166627314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).