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

C30H40F3N5O6 — CID 118049136

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

[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 118049136) has the molecular formula C30H40F3N5O6 and a molecular weight of 623.67 g/mol. Its IUPAC name is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• PubChem CID: 118049136
• Molecular Formula: C30H40F3N5O6
• Molecular Weight: 623.67 g/mol
• Exact Mass: 623.29
• IUPAC Name: [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• SMILES: COc1c(NC[C@H]2CCC[C@@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(NC2CCOCC2OC)CC1
• InChI: InChI=1S/C30H40F3N5O6/c1-40-25-17-42-15-12-23(25)37-20-10-13-38(14-11-20)29(39)26-27(41-2)28(36-18-35-26)34-16-22-4-3-5-24(43-22)19-6-8-21(9-7-19)44-30(31,32)33/h6-9,18,20,22-25,37H,3-5,10-17H2,1-2H3,(H,34,35,36)/t22-,23?,24+,25?/m1/s1
• InChIKey: ABSJPAFJHUPAOS-FLDHPHKDSA-N
• XLogP: 4.10
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 118049136) is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

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

The canonical SMILES for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is COc1c(NC[C@H]2CCC[C@@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(NC2CCOCC2OC)CC1.

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

The InChIKey is ABSJPAFJHUPAOS-FLDHPHKDSA-N. The full InChI is InChI=1S/C30H40F3N5O6/c1-40-25-17-42-15-12-23(25)37-20-10-13-38(14-11-20)29(39)26-27(41-2)28(36-18-35-26)34-16-22-4-3-5-24(43-22)19-6-8-21(9-7-19)44-30(31,32)33/h6-9,18,20,22-25,37H,3-5,10-17H2,1-2H3,(H,34,35,36)/t22-,23?,24+,25?/m1/s1.

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

[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 623.67 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 118049136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).