4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol

C26H29F2N9O4S — CID 167425718

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 167425718) has the molecular formula C26H29F2N9O4S and a molecular weight of 601.64 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol
• PubChem CID: 167425718
• Molecular Formula: C26H29F2N9O4S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.20
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)(CO)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
• InChI: InChI=1S/C26H29F2N9O4S/c27-25(28)36-10-6-20(35-36)19-13-30-23(11-21(19)32-17-3-7-26(39,15-38)8-4-17)33-22-5-9-29-24(34-22)16-12-31-37(14-16)42(40,41)18-1-2-18/h5-6,9-14,17-18,25,38-39H,1-4,7-8,15H2,(H2,29,30,32,33,34)
• InChIKey: NASQUCHTLUTINC-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 172.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol (CID 167425718) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol.

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

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)(CO)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol?

The InChIKey is NASQUCHTLUTINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O4S/c27-25(28)36-10-6-20(35-36)19-13-30-23(11-21(19)32-17-3-7-26(39,15-38)8-4-17)33-22-5-9-29-24(34-22)16-12-31-37(14-16)42(40,41)18-1-2-18/h5-6,9-14,17-18,25,38-39H,1-4,7-8,15H2,(H2,29,30,32,33,34).

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

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 601.64 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]-1-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 167425718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).