[3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol

C24H25F2N9O4S — CID 167425842

About [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol

[3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol (PubChem CID 167425842) has the molecular formula C24H25F2N9O4S and a molecular weight of 573.59 g/mol. Its IUPAC name is [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol.

Molecular Properties

• Compound Name: [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol
• PubChem CID: 167425842
• Molecular Formula: C24H25F2N9O4S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.17
• IUPAC Name: [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NCC4(CO)COC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
• InChI: InChI=1S/C24H25F2N9O4S/c25-23(26)34-6-4-18(33-34)17-9-28-21(7-19(17)29-11-24(12-36)13-39-14-24)31-20-3-5-27-22(32-20)15-8-30-35(10-15)40(37,38)16-1-2-16/h3-10,16,23,36H,1-2,11-14H2,(H2,27,28,29,31,32)
• InChIKey: LKWWSSUMHBXORG-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 161.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol?

The IUPAC name of [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol (CID 167425842) is [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol.

What is the SMILES notation for [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol?

The canonical SMILES for [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NCC4(CO)COC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.

What is the InChIKey of [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol?

The InChIKey is LKWWSSUMHBXORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O4S/c25-23(26)34-6-4-18(33-34)17-9-28-21(7-19(17)29-11-24(12-36)13-39-14-24)31-20-3-5-27-22(32-20)15-8-30-35(10-15)40(37,38)16-1-2-16/h3-10,16,23,36H,1-2,11-14H2,(H2,27,28,29,31,32).

What are the key properties of [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol?

[3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol has a molecular weight of 573.59 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 167425842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).