(1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C26H31ClN6O2 — CID 153284237

About (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 153284237) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 153284237
• Molecular Formula: C26H31ClN6O2
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.22
• IUPAC Name: (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: Cc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(Cl)c(C4CCN(C5CCOC5)CC4)cc32)n1
• InChI: InChI=1S/C26H31ClN6O2/c1-16-29-25(32-13-21-9-20(32)15-35-21)11-26(30-16)33-24-10-22(23(27)8-18(24)12-28-33)17-2-5-31(6-3-17)19-4-7-34-14-19/h8,10-12,17,19-21H,2-7,9,13-15H2,1H3/t19?,20-,21-/m0/s1
• InChIKey: QFNGQBUMVOJKBQ-AKQSQHNNSA-N
• XLogP: 3.72
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.03
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 153284237) is (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(Cl)c(C4CCN(C5CCOC5)CC4)cc32)n1.

What is the InChIKey of (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is QFNGQBUMVOJKBQ-AKQSQHNNSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-16-29-25(32-13-21-9-20(32)15-35-21)11-26(30-16)33-24-10-22(23(27)8-18(24)12-28-33)17-2-5-31(6-3-17)19-4-7-34-14-19/h8,10-12,17,19-21H,2-7,9,13-15H2,1H3/t19?,20-,21-/m0/s1.

What are the key properties of (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

(1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 495.03 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 153284237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).