N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H23N9O3S — CID 66555101

IUPACN-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[2H]C([2H])([2H])c1ccc(-n2nc(N3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/C21H23N9O3S/c1-15-4-5-17(23-13-15)30-18(25-21(31)16-14-24-29-7-3-6-22-20(16)29)12-19(26-30)27-8-10-28(11-9-27)34(2,32)33/h3-7,12-14H,8-11H2,1-2H3,(H,25,31)/i1D3
InChIKeyCYICNUYTXLRQAF-FIBGUPNXSA-N
MW484.56 g/mol
LogP0.95
Rot. Bonds6

About N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66555101) has the molecular formula C21H23N9O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66555101
Molecular FormulaC21H23N9O3S
Molecular Weight484.56 g/mol
Exact Mass484.18
IUPAC NameN-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[2H]C([2H])([2H])c1ccc(-n2nc(N3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/C21H23N9O3S/c1-15-4-5-17(23-13-15)30-18(25-21(31)16-14-24-29-7-3-6-22-20(16)29)12-19(26-30)27-8-10-28(11-9-27)34(2,32)33/h3-7,12-14H,8-11H2,1-2H3,(H,25,31)/i1D3
InChIKeyCYICNUYTXLRQAF-FIBGUPNXSA-N
XLogP0.95
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66555101) is N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H]C([2H])([2H])c1ccc(-n2nc(N3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.
What is the InChIKey of N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CYICNUYTXLRQAF-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H23N9O3S/c1-15-4-5-17(23-13-15)30-18(25-21(31)16-14-24-29-7-3-6-22-20(16)29)12-19(26-30)27-8-10-28(11-9-27)34(2,32)33/h3-7,12-14H,8-11H2,1-2H3,(H,25,31)/i1D3.
What are the key properties of N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylsulfonylpiperazin-1-yl)-1-[5-(trideuteriomethyl)-2-pyridinyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66555101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).