1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol

C24H29FN8O — CID 140571285

About 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol

1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol (PubChem CID 140571285) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol
• PubChem CID: 140571285
• Molecular Formula: C24H29FN8O
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.24
• IUPAC Name: 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol
• SMILES: OC1CCN(C2CN(c3cc(Nc4cnccn4)nc(NCCc4ccc(F)cc4)n3)C2)CC1
• InChI: InChI=1S/C24H29FN8O/c25-18-3-1-17(2-4-18)5-8-28-24-30-21(29-22-14-26-9-10-27-22)13-23(31-24)33-15-19(16-33)32-11-6-20(34)7-12-32/h1-4,9-10,13-14,19-20,34H,5-8,11-12,15-16H2,(H2,27,28,29,30,31)
• InChIKey: KYYYTYALQCCRBA-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 102.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol?

The IUPAC name of 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol (CID 140571285) is 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol.

What is the SMILES notation for 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol?

The canonical SMILES for 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol is OC1CCN(C2CN(c3cc(Nc4cnccn4)nc(NCCc4ccc(F)cc4)n3)C2)CC1.

What is the InChIKey of 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol?

The InChIKey is KYYYTYALQCCRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O/c25-18-3-1-17(2-4-18)5-8-28-24-30-21(29-22-14-26-9-10-27-22)13-23(31-24)33-15-19(16-33)32-11-6-20(34)7-12-32/h1-4,9-10,13-14,19-20,34H,5-8,11-12,15-16H2,(H2,27,28,29,30,31).

What are the key properties of 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol?

1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol has a molecular weight of 464.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[2-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]piperidin-4-ol is sourced from PubChem (CID 140571285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).