4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile

C40H41N9O4 — CID 146487387

About 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile

4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile (PubChem CID 146487387) has the molecular formula C40H41N9O4 and a molecular weight of 711.83 g/mol. Its IUPAC name is 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile
• PubChem CID: 146487387
• Molecular Formula: C40H41N9O4
• Molecular Weight: 711.83 g/mol
• Exact Mass: 711.33
• IUPAC Name: 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile
• SMILES: Cc1ccc(-c2nccc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc(Oc6ccc(C#N)cc6)c(N)c5=O)CC4)[C@H](c4ccccc4)C3)n2)cn1
• InChI: InChI=1S/C40H41N9O4/c1-27-7-10-30(22-44-27)36-43-17-13-31(46-36)23-47-18-14-33(34(24-47)29-5-3-2-4-6-29)38(50)48-19-15-40(52,16-20-48)25-49-26-45-37(35(42)39(49)51)53-32-11-8-28(21-41)9-12-32/h2-13,17,22,26,33-34,52H,14-16,18-20,23-25,42H2,1H3/t33-,34+/m1/s1
• InChIKey: OJIXAFBIYMMNBZ-NOCHOARKSA-N
• XLogP: 4.31
• TPSA: 176.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.83
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile?

The IUPAC name of 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile (CID 146487387) is 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile?

The canonical SMILES for 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile is Cc1ccc(-c2nccc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc(Oc6ccc(C#N)cc6)c(N)c5=O)CC4)[C@H](c4ccccc4)C3)n2)cn1.

What is the InChIKey of 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile?

The InChIKey is OJIXAFBIYMMNBZ-NOCHOARKSA-N. The full InChI is InChI=1S/C40H41N9O4/c1-27-7-10-30(22-44-27)36-43-17-13-31(46-36)23-47-18-14-33(34(24-47)29-5-3-2-4-6-29)38(50)48-19-15-40(52,16-20-48)25-49-26-45-37(35(42)39(49)51)53-32-11-8-28(21-41)9-12-32/h2-13,17,22,26,33-34,52H,14-16,18-20,23-25,42H2,1H3/t33-,34+/m1/s1.

What are the key properties of 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile?

4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile has a molecular weight of 711.83 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-1-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)pyrimidin-4-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 146487387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).