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

C30H32N6O2 — CID 44532687

IUPAC4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C30H32N6O2/c37-29(31-19-22-36-20-5-2-6-21-36)23-9-11-25(12-10-23)34-30-32-18-17-28(35-30)33-24-13-15-27(16-14-24)38-26-7-3-1-4-8-26/h1,3-4,7-18H,2,5-6,19-22H2,(H,31,37)(H2,32,33,34,35)
InChIKeyRWAFZBXVUHMROO-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.97
Rot. Bonds10

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

4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 44532687) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID44532687
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C30H32N6O2/c37-29(31-19-22-36-20-5-2-6-21-36)23-9-11-25(12-10-23)34-30-32-18-17-28(35-30)33-24-13-15-27(16-14-24)38-26-7-3-1-4-8-26/h1,3-4,7-18H,2,5-6,19-22H2,(H,31,37)(H2,32,33,34,35)
InChIKeyRWAFZBXVUHMROO-UHFFFAOYSA-N
XLogP5.97
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide (CID 44532687) is 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide is O=C(NCCN1CCCCC1)c1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is RWAFZBXVUHMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c37-29(31-19-22-36-20-5-2-6-21-36)23-9-11-25(12-10-23)34-30-32-18-17-28(35-30)33-24-13-15-27(16-14-24)38-26-7-3-1-4-8-26/h1,3-4,7-18H,2,5-6,19-22H2,(H,31,37)(H2,32,33,34,35).
What are the key properties of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 508.63 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 44532687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).