[4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C30H41FN4O3 — CID 122678069

About [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

[4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 122678069) has the molecular formula C30H41FN4O3 and a molecular weight of 524.68 g/mol. Its IUPAC name is [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• PubChem CID: 122678069
• Molecular Formula: C30H41FN4O3
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.32
• IUPAC Name: [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• SMILES: Cc1ccc([C@@H]2CCC[C@H](CNc3ncnc(C(=O)N4CCC(CC5CCOCC5F)CC4)c3C)O2)cc1
• InChI: InChI=1S/C30H41FN4O3/c1-20-6-8-23(9-7-20)27-5-3-4-25(38-27)17-32-29-21(2)28(33-19-34-29)30(36)35-13-10-22(11-14-35)16-24-12-15-37-18-26(24)31/h6-9,19,22,24-27H,3-5,10-18H2,1-2H3,(H,32,33,34)/t24?,25-,26?,27+/m1/s1
• InChIKey: KUHLEBDFSKEFFB-AOZSFPQVSA-N
• XLogP: 5.43
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The IUPAC name of [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 122678069) is [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

What is the SMILES notation for [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The canonical SMILES for [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is Cc1ccc([C@@H]2CCC[C@H](CNc3ncnc(C(=O)N4CCC(CC5CCOCC5F)CC4)c3C)O2)cc1.

What is the InChIKey of [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The InChIKey is KUHLEBDFSKEFFB-AOZSFPQVSA-N. The full InChI is InChI=1S/C30H41FN4O3/c1-20-6-8-23(9-7-20)27-5-3-4-25(38-27)17-32-29-21(2)28(33-19-34-29)30(36)35-13-10-22(11-14-35)16-24-12-15-37-18-26(24)31/h6-9,19,22,24-27H,3-5,10-18H2,1-2H3,(H,32,33,34)/t24?,25-,26?,27+/m1/s1.

What are the key properties of [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

[4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 524.68 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 122678069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).