(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C31H31N5O2 — CID 86721857

About (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 86721857) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 86721857
• Molecular Formula: C31H31N5O2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.25
• IUPAC Name: (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: Nc1ncnc(NCC2CCN(C(=O)/C=C/c3ccccc3)CC2)c1-c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C31H31N5O2/c32-30-29(25-12-14-27(15-13-25)38-26-9-5-2-6-10-26)31(35-22-34-30)33-21-24-17-19-36(20-18-24)28(37)16-11-23-7-3-1-4-8-23/h1-16,22,24H,17-21H2,(H3,32,33,34,35)/b16-11+
• InChIKey: PTUZAHXDHBVIPL-LFIBNONCSA-N
• XLogP: 5.88
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 86721857) is (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is Nc1ncnc(NCC2CCN(C(=O)/C=C/c3ccccc3)CC2)c1-c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

The InChIKey is PTUZAHXDHBVIPL-LFIBNONCSA-N. The full InChI is InChI=1S/C31H31N5O2/c32-30-29(25-12-14-27(15-13-25)38-26-9-5-2-6-10-26)31(35-22-34-30)33-21-24-17-19-36(20-18-24)28(37)16-11-23-7-3-1-4-8-23/h1-16,22,24H,17-21H2,(H3,32,33,34,35)/b16-11+.

What are the key properties of (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?

(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 505.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 86721857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).