1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one

C18H23ClN8O3 — CID 126705673

About 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one

1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one (PubChem CID 126705673) has the molecular formula C18H23ClN8O3 and a molecular weight of 434.89 g/mol. Its IUPAC name is 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one
• PubChem CID: 126705673
• Molecular Formula: C18H23ClN8O3
• Molecular Weight: 434.89 g/mol
• Exact Mass: 434.16
• IUPAC Name: 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one
• SMILES: CN1CCN(C2COC3C(Nc4nc(Nc5cnn(C)c5)ncc4Cl)COC32)C1=O
• InChI: InChI=1S/C18H23ClN8O3/c1-25-3-4-27(18(25)28)13-9-30-14-12(8-29-15(13)14)23-16-11(19)6-20-17(24-16)22-10-5-21-26(2)7-10/h5-7,12-15H,3-4,8-9H2,1-2H3,(H2,20,22,23,24)
• InChIKey: KOOZZQHQMGFUEA-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.89
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one?

The IUPAC name of 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one (CID 126705673) is 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one.

What is the SMILES notation for 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one?

The canonical SMILES for 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one is CN1CCN(C2COC3C(Nc4nc(Nc5cnn(C)c5)ncc4Cl)COC32)C1=O.

What is the InChIKey of 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one?

The InChIKey is KOOZZQHQMGFUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN8O3/c1-25-3-4-27(18(25)28)13-9-30-14-12(8-29-15(13)14)23-16-11(19)6-20-17(24-16)22-10-5-21-26(2)7-10/h5-7,12-15H,3-4,8-9H2,1-2H3,(H2,20,22,23,24).

What are the key properties of 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one?

1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one has a molecular weight of 434.89 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 126705673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).