3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol

C₂₇H₂₄F₂N₆O₂S — CID 118962752

About 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol

3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (PubChem CID 118962752) has the molecular formula C₂₇H₂₄F₂N₆O₂S and a molecular weight of 534.59 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
• PubChem CID: 118962752
• Molecular Formula: C₂₇H₂₄F₂N₆O₂S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.16
• IUPAC Name: 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
• SMILES: CS(=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1
• InChI: InChI=1S/C27H24F2N6O2S/c1-38(37)12-4-5-17-15-31-27(33-26(17)32-18-8-10-30-11-9-18)25-20-6-2-3-7-24(20)35(34-25)16-21-22(28)13-19(36)14-23(21)29/h2-3,6-11,13-15,36H,4-5,12,16H2,1H3,(H,30,31,32,33)
• InChIKey: SWDUXEXFMKPGOG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?

The IUPAC name of 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (CID 118962752) is 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol.

What is the SMILES notation for 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?

The canonical SMILES for 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is CS(=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1.

What is the InChIKey of 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?

The InChIKey is SWDUXEXFMKPGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2S/c1-38(37)12-4-5-17-15-31-27(33-26(17)32-18-8-10-30-11-9-18)25-20-6-2-3-7-24(20)35(34-25)16-21-22(28)13-19(36)14-23(21)29/h2-3,6-11,13-15,36H,4-5,12,16H2,1H3,(H,30,31,32,33).

What are the key properties of 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?

3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol has a molecular weight of 534.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[[3-[5-(3-methylsulfinylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is sourced from PubChem (CID 118962752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118962752 — identifiers, structure, computed properties (public domain)

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