2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol

C17H23ClN6O5S — CID 159827419

About 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol

2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol (PubChem CID 159827419) has the molecular formula C17H23ClN6O5S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol.

Molecular Properties

• Compound Name: 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol
• PubChem CID: 159827419
• Molecular Formula: C17H23ClN6O5S
• Molecular Weight: 458.93 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol
• SMILES: Cn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4CS(=O)(=O)CCO)n2)cn1
• InChI: InChI=1S/C17H23ClN6O5S/c1-24-6-11(4-20-24)21-17-19-5-12(18)16(23-17)22-13-8-29-14-10(7-28-15(13)14)9-30(26,27)3-2-25/h4-6,10,13-15,25H,2-3,7-9H2,1H3,(H2,19,21,22,23)/t10-,13-,14?,15?/m1/s1
• InChIKey: NNADVXFKQAPABG-CAUURFFESA-N
• XLogP: 0.21
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.93
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol (CID 159827419) is 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol.

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

The canonical SMILES for 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol is Cn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4CS(=O)(=O)CCO)n2)cn1.

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

The InChIKey is NNADVXFKQAPABG-CAUURFFESA-N. The full InChI is InChI=1S/C17H23ClN6O5S/c1-24-6-11(4-20-24)21-17-19-5-12(18)16(23-17)22-13-8-29-14-10(7-28-15(13)14)9-30(26,27)3-2-25/h4-6,10,13-15,25H,2-3,7-9H2,1H3,(H2,19,21,22,23)/t10-,13-,14?,15?/m1/s1.

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

2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol has a molecular weight of 458.93 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6R)-6-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methylsulfonyl]ethanol is sourced from PubChem (CID 159827419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).