[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide

C26H27F2N7O4S — CID 71611744

IUPAC[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCS(N)(=O)=O)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C26H27F2N7O4S/c1-3-38-18-10-20(27)19(21(28)11-18)13-35-24(16-4-5-16)15(2)23(34-35)26-31-12-22(39-14-40(29,36)37)25(33-26)32-17-6-8-30-9-7-17/h6-12,16H,3-5,13-14H2,1-2H3,(H2,29,36,37)(H,30,31,32,33)
InChIKeyZVZNMTSKHUSQOI-UHFFFAOYSA-N
MW571.61 g/mol
LogP4.01
Rot. Bonds11

About [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide

[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide (PubChem CID 71611744) has the molecular formula C26H27F2N7O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide.

Molecular Properties

Compound Name[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide
PubChem CID71611744
Molecular FormulaC26H27F2N7O4S
Molecular Weight571.61 g/mol
Exact Mass571.18
IUPAC Name[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCS(N)(=O)=O)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C26H27F2N7O4S/c1-3-38-18-10-20(27)19(21(28)11-18)13-35-24(16-4-5-16)15(2)23(34-35)26-31-12-22(39-14-40(29,36)37)25(33-26)32-17-6-8-30-9-7-17/h6-12,16H,3-5,13-14H2,1-2H3,(H2,29,36,37)(H,30,31,32,33)
InChIKeyZVZNMTSKHUSQOI-UHFFFAOYSA-N
XLogP4.01
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide?
The IUPAC name of [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide (CID 71611744) is [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide.
What is the SMILES notation for [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide?
The canonical SMILES for [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OCS(N)(=O)=O)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1.
What is the InChIKey of [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide?
The InChIKey is ZVZNMTSKHUSQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O4S/c1-3-38-18-10-20(27)19(21(28)11-18)13-35-24(16-4-5-16)15(2)23(34-35)26-31-12-22(39-14-40(29,36)37)25(33-26)32-17-6-8-30-9-7-17/h6-12,16H,3-5,13-14H2,1-2H3,(H2,29,36,37)(H,30,31,32,33).
What are the key properties of [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide?
[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide has a molecular weight of 571.61 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethanesulfonamide is sourced from PubChem (CID 71611744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).