sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide

C20H23N6NaO3S — CID 25159297

IUPACsodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide
SMILESCC(=O)[N-]S(=O)(=O)c1cccc(Nc2nc(N3CCC(C)CC3)c3cc[nH]c3n2)c1.[Na+]
InChIInChI=1S/C20H24N6O3S.Na/c1-13-7-10-26(11-8-13)19-17-6-9-21-18(17)23-20(24-19)22-15-4-3-5-16(12-15)30(28,29)25-14(2)27;/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H3,21,22,23,24,25,27);/q;+1/p-1
InChIKeyMTQRVMWPHNAIKZ-UHFFFAOYSA-M
MW450.50 g/mol
LogP0.55
Rot. Bonds5

About sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide

sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide (PubChem CID 25159297) has the molecular formula C20H23N6NaO3S and a molecular weight of 450.50 g/mol. Its IUPAC name is sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide
PubChem CID25159297
Molecular FormulaC20H23N6NaO3S
Molecular Weight450.50 g/mol
Exact Mass450.15
IUPAC Namesodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide
SMILESCC(=O)[N-]S(=O)(=O)c1cccc(Nc2nc(N3CCC(C)CC3)c3cc[nH]c3n2)c1.[Na+]
InChIInChI=1S/C20H24N6O3S.Na/c1-13-7-10-26(11-8-13)19-17-6-9-21-18(17)23-20(24-19)22-15-4-3-5-16(12-15)30(28,29)25-14(2)27;/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H3,21,22,23,24,25,27);/q;+1/p-1
InChIKeyMTQRVMWPHNAIKZ-UHFFFAOYSA-M
XLogP0.55
TPSA122.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide?
The IUPAC name of sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide (CID 25159297) is sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide.
What is the SMILES notation for sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide?
The canonical SMILES for sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide is CC(=O)[N-]S(=O)(=O)c1cccc(Nc2nc(N3CCC(C)CC3)c3cc[nH]c3n2)c1.[Na+].
What is the InChIKey of sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide?
The InChIKey is MTQRVMWPHNAIKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N6O3S.Na/c1-13-7-10-26(11-8-13)19-17-6-9-21-18(17)23-20(24-19)22-15-4-3-5-16(12-15)30(28,29)25-14(2)27;/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H3,21,22,23,24,25,27);/q;+1/p-1.
What are the key properties of sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide?
sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide has a molecular weight of 450.50 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium acetyl-[3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]sulfonylazanide is sourced from PubChem (CID 25159297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).