3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole

C21H23N7O2S — CID 130372513

IUPAC3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole
SMILESCS(=O)(=O)N1CCN(C2=CC(c3[nH]nc4ccc(-c5cccnc5)cc34)N=CN2)CC1
InChIInChI=1S/C21H23N7O2S/c1-31(29,30)28-9-7-27(8-10-28)20-12-19(23-14-24-20)21-17-11-15(4-5-18(17)25-26-21)16-3-2-6-22-13-16/h2-6,11-14,19H,7-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyUBBIHNVBWCHGQB-UHFFFAOYSA-N
MW437.53 g/mol
LogP1.72
Rot. Bonds4

About 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole

3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole (PubChem CID 130372513) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole.

Molecular Properties

Compound Name3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole
PubChem CID130372513
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole
SMILESCS(=O)(=O)N1CCN(C2=CC(c3[nH]nc4ccc(-c5cccnc5)cc34)N=CN2)CC1
InChIInChI=1S/C21H23N7O2S/c1-31(29,30)28-9-7-27(8-10-28)20-12-19(23-14-24-20)21-17-11-15(4-5-18(17)25-26-21)16-3-2-6-22-13-16/h2-6,11-14,19H,7-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyUBBIHNVBWCHGQB-UHFFFAOYSA-N
XLogP1.72
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[5-(1H-pyrazol-5-yl)-2H-indazol-3-yl]-1,4-dihydropyrimidin-6-yl]morpholine
CID 144697209
7-(4-methylpiperazin-1-yl)-2-(5-pyridin-3-yl-2H-indazol-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]pyridine
CID 90244183
1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
CID 72893326
3-(1-ethylsulfonylpiperidin-4-yl)-5-pyridin-3-yl-2H-indazole-7-carboxamide
CID 59022800
12-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354638
3-(4-methylsulfonylpiperazin-1-yl)sulfonyl-5-(4-pyridin-4-ylquinolin-6-yl)pyridin-2-amine
CID 59860238
N-methyl-3,7-dipyridin-3-ylisoquinolin-1-amine
CID 71179866
2,7-bis(3-pyridin-3-ylphenyl)-9H-carbazole
CID 142715310
2-(1-methylsulfonylpiperidin-3-yl)-5-pyridin-3-ylpyrazine
CID 110257451
5-pyridin-3-yl-1H-indazol-3-amine
CID 59023862
2-methyl-6-(4-methylsulfonylpiperazin-1-yl)-1H-benzimidazole
CID 110643427
4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine
CID 44543874

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole?
The IUPAC name of 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole (CID 130372513) is 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole.
What is the SMILES notation for 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole?
The canonical SMILES for 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole is CS(=O)(=O)N1CCN(C2=CC(c3[nH]nc4ccc(-c5cccnc5)cc34)N=CN2)CC1.
What is the InChIKey of 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole?
The InChIKey is UBBIHNVBWCHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-31(29,30)28-9-7-27(8-10-28)20-12-19(23-14-24-20)21-17-11-15(4-5-18(17)25-26-21)16-3-2-6-22-13-16/h2-6,11-14,19H,7-10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole?
3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole has a molecular weight of 437.53 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylsulfonylpiperazin-1-yl)-1,4-dihydropyrimidin-4-yl]-5-pyridin-3-yl-2H-indazole is sourced from PubChem (CID 130372513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).