4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C20H24FN9O2S — CID 58180999

IUPAC4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCn1ccc(S(=O)(=O)N2CCN(CC(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)n1
InChIInChI=1S/C20H24FN9O2S/c1-27-5-3-18(26-27)33(31,32)29-8-6-28(7-9-29)13-16(10-21)30-12-15(11-25-30)19-17-2-4-22-20(17)24-14-23-19/h2-5,11-12,14,16H,6-10,13H2,1H3,(H,22,23,24)
InChIKeyAIZTVVARSRSYFG-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.07
Rot. Bonds7

About 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 58180999) has the molecular formula C20H24FN9O2S and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID58180999
Molecular FormulaC20H24FN9O2S
Molecular Weight473.54 g/mol
Exact Mass473.18
IUPAC Name4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCn1ccc(S(=O)(=O)N2CCN(CC(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)n1
InChIInChI=1S/C20H24FN9O2S/c1-27-5-3-18(26-27)33(31,32)29-8-6-28(7-9-29)13-16(10-21)30-12-15(11-25-30)19-17-2-4-22-20(17)24-14-23-19/h2-5,11-12,14,16H,6-10,13H2,1H3,(H,22,23,24)
InChIKeyAIZTVVARSRSYFG-UHFFFAOYSA-N
XLogP1.07
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 58180999) is 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cn1ccc(S(=O)(=O)N2CCN(CC(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)n1.
What is the InChIKey of 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AIZTVVARSRSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN9O2S/c1-27-5-3-18(26-27)33(31,32)29-8-6-28(7-9-29)13-16(10-21)30-12-15(11-25-30)19-17-2-4-22-20(17)24-14-23-19/h2-5,11-12,14,16H,6-10,13H2,1H3,(H,22,23,24).
What are the key properties of 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 473.54 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-fluoro-3-[4-(1-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58180999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).