3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide

C31H34N6O2 — CID 44532684

IUPAC3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C31H34N6O2/c38-30(32-18-8-22-37-20-5-2-6-21-37)24-9-7-10-26(23-24)35-31-33-19-17-29(36-31)34-25-13-15-28(16-14-25)39-27-11-3-1-4-12-27/h1,3-4,7,9-17,19,23H,2,5-6,8,18,20-22H2,(H,32,38)(H2,33,34,35,36)
InChIKeyTYPRKGIWJQJJAT-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.36
Rot. Bonds11

About 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide

3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 44532684) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
PubChem CID44532684
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIInChI=1S/C31H34N6O2/c38-30(32-18-8-22-37-20-5-2-6-21-37)24-9-7-10-26(23-24)35-31-33-19-17-29(36-31)34-25-13-15-28(16-14-25)39-27-11-3-1-4-12-27/h1,3-4,7,9-17,19,23H,2,5-6,8,18,20-22H2,(H,32,38)(H2,33,34,35,36)
InChIKeyTYPRKGIWJQJJAT-UHFFFAOYSA-N
XLogP6.36
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide (CID 44532684) is 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCCC1)c1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
The InChIKey is TYPRKGIWJQJJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c38-30(32-18-8-22-37-20-5-2-6-21-37)24-9-7-10-26(23-24)35-31-33-19-17-29(36-31)34-25-13-15-28(16-14-25)39-27-11-3-1-4-12-27/h1,3-4,7,9-17,19,23H,2,5-6,8,18,20-22H2,(H,32,38)(H2,33,34,35,36).
What are the key properties of 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 522.65 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 44532684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).