1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one

C29H36N6O3 — CID 71113572

About 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 71113572) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
• PubChem CID: 71113572
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
• SMILES: Nc1ncnc(NCC2CCN(C(=O)CCN3CCOCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H36N6O3/c30-28-27(23-6-8-25(9-7-23)38-24-4-2-1-3-5-24)29(33-21-32-28)31-20-22-10-14-35(15-11-22)26(36)12-13-34-16-18-37-19-17-34/h1-9,21-22H,10-20H2,(H3,30,31,32,33)
• InChIKey: HUQUFTWUKPECSB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one (CID 71113572) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one.

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

The canonical SMILES for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one is Nc1ncnc(NCC2CCN(C(=O)CCN3CCOCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one?

The InChIKey is HUQUFTWUKPECSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c30-28-27(23-6-8-25(9-7-23)38-24-4-2-1-3-5-24)29(33-21-32-28)31-20-22-10-14-35(15-11-22)26(36)12-13-34-16-18-37-19-17-34/h1-9,21-22H,10-20H2,(H3,30,31,32,33).

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

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 516.65 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 71113572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).