[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone

C24H26N6O3 — CID 125008208

About [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone

[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone (PubChem CID 125008208) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 125008208
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone
• SMILES: COc1ccc2c(c1)C[C@H](C(=O)N1CCC(c3cncc(Nc4ncccn4)n3)CC1)CO2
• InChI: InChI=1S/C24H26N6O3/c1-32-19-3-4-21-17(12-19)11-18(15-33-21)23(31)30-9-5-16(6-10-30)20-13-25-14-22(28-20)29-24-26-7-2-8-27-24/h2-4,7-8,12-14,16,18H,5-6,9-11,15H2,1H3,(H,26,27,28,29)/t18-/m0/s1
• InChIKey: UTKBSXHSQGAZMA-SFHVURJKSA-N
• XLogP: 2.98
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone (CID 125008208) is [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone is COc1ccc2c(c1)C[C@H](C(=O)N1CCC(c3cncc(Nc4ncccn4)n3)CC1)CO2.

What is the InChIKey of [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone?

The InChIKey is UTKBSXHSQGAZMA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-32-19-3-4-21-17(12-19)11-18(15-33-21)23(31)30-9-5-16(6-10-30)20-13-25-14-22(28-20)29-24-26-7-2-8-27-24/h2-4,7-8,12-14,16,18H,5-6,9-11,15H2,1H3,(H,26,27,28,29)/t18-/m0/s1.

What are the key properties of [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone?

[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone has a molecular weight of 446.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 125008208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).