2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide

C25H28ClN5O2 — CID 44525961

IUPAC2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)C(C)c4ccc(Cl)cc4)CC3)n2)cc1
InChIInChI=1S/C25H28ClN5O2/c1-17(18-3-5-19(26)6-4-18)24(32)28-21-12-15-31(16-13-21)23-11-14-27-25(30-23)29-20-7-9-22(33-2)10-8-20/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyZBNISJPVPRXCKJ-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.77
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide

2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 44525961) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID44525961
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCOc1ccc(Nc2nccc(N3CCC(NC(=O)C(C)c4ccc(Cl)cc4)CC3)n2)cc1
InChIInChI=1S/C25H28ClN5O2/c1-17(18-3-5-19(26)6-4-18)24(32)28-21-12-15-31(16-13-21)23-11-14-27-25(30-23)29-20-7-9-22(33-2)10-8-20/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyZBNISJPVPRXCKJ-UHFFFAOYSA-N
XLogP4.77
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 44525961) is 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide is COc1ccc(Nc2nccc(N3CCC(NC(=O)C(C)c4ccc(Cl)cc4)CC3)n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is ZBNISJPVPRXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-17(18-3-5-19(26)6-4-18)24(32)28-21-12-15-31(16-13-21)23-11-14-27-25(30-23)29-20-7-9-22(33-2)10-8-20/h3-11,14,17,21H,12-13,15-16H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 465.99 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 44525961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).