[4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol

C26H31N5O2S — CID 157457234

About [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol

[4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol (PubChem CID 157457234) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol
• PubChem CID: 157457234
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol
• SMILES: CCC[C@H](C[S@](=O)C(C)(C)C)c1cccc(-c2ccc3cnn(-c4ccnc(CO)n4)c3c2)n1
• InChI: InChI=1S/C26H31N5O2S/c1-5-7-20(17-34(33)26(2,3)4)22-9-6-8-21(29-22)18-10-11-19-15-28-31(23(19)14-18)25-12-13-27-24(16-32)30-25/h6,8-15,20,32H,5,7,16-17H2,1-4H3/t20-,34+/m1/s1
• InChIKey: AOBSMJSAFAQMSW-JJVXONKQSA-N
• XLogP: 4.80
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol?

The IUPAC name of [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol (CID 157457234) is [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol.

What is the SMILES notation for [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol?

The canonical SMILES for [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol is CCC[C@H](C[S@](=O)C(C)(C)C)c1cccc(-c2ccc3cnn(-c4ccnc(CO)n4)c3c2)n1.

What is the InChIKey of [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol?

The InChIKey is AOBSMJSAFAQMSW-JJVXONKQSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-5-7-20(17-34(33)26(2,3)4)22-9-6-8-21(29-22)18-10-11-19-15-28-31(23(19)14-18)25-12-13-27-24(16-32)30-25/h6,8-15,20,32H,5,7,16-17H2,1-4H3/t20-,34+/m1/s1.

What are the key properties of [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol?

[4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol has a molecular weight of 477.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[6-[(2S)-1-[(S)-tert-butylsulfinyl]pentan-2-yl]-2-pyridinyl]indazol-1-yl]pyrimidin-2-yl]methanol is sourced from PubChem (CID 157457234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).