[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C29H41N5O5 — CID 53247534

About [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone

[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 53247534) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• PubChem CID: 53247534
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• SMILES: COc1c(NC[C@H]2CCC[C@@H](c3ccccc3)O2)ncnc1C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1
• InChI: InChI=1S/C29H41N5O5/c1-36-25-18-38-16-13-23(25)33-21-11-14-34(15-12-21)29(35)26-27(37-2)28(32-19-31-26)30-17-22-9-6-10-24(39-22)20-7-4-3-5-8-20/h3-5,7-8,19,21-25,33H,6,9-18H2,1-2H3,(H,30,31,32)/t22-,23-,24+,25+/m1/s1
• InChIKey: PVPKJSQJRMHKTR-NGSHPTGOSA-N
• XLogP: 3.21
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 53247534) is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

What is the SMILES notation for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The canonical SMILES for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone is COc1c(NC[C@H]2CCC[C@@H](c3ccccc3)O2)ncnc1C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1.

What is the InChIKey of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The InChIKey is PVPKJSQJRMHKTR-NGSHPTGOSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-36-25-18-38-16-13-23(25)33-21-11-14-34(15-12-21)29(35)26-27(37-2)28(32-19-31-26)30-17-22-9-6-10-24(39-22)20-7-4-3-5-8-20/h3-5,7-8,19,21-25,33H,6,9-18H2,1-2H3,(H,30,31,32)/t22-,23-,24+,25+/m1/s1.

What are the key properties of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 539.68 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-phenyloxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 53247534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).