6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole

C38H41N13O4S2 — CID 159168621

IUPAC6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole
SMILESCS(=O)(=O)N1CCN(c2cc(-n3ncc4ccc(-c5cccnc5)cc43)ncn2)CC1.Cc1ccc2cnn(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1
InChIInChI=1S/C21H21N7O2S.C17H20N6O2S/c1-31(29,30)27-9-7-26(8-10-27)20-12-21(24-15-23-20)28-19-11-16(4-5-18(19)14-25-28)17-3-2-6-22-13-17;1-13-3-4-14-11-20-23(15(14)9-13)17-10-16(18-12-19-17)21-5-7-22(8-6-21)26(2,24)25/h2-6,11-15H,7-10H2,1H3;3-4,9-12H,5-8H2,1-2H3
InChIKeyKLJYDGQVKVVITG-UHFFFAOYSA-N
MW807.97 g/mol
LogP3.16
Rot. Bonds7

About 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole

6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole (PubChem CID 159168621) has the molecular formula C38H41N13O4S2 and a molecular weight of 807.97 g/mol. Its IUPAC name is 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole.

Molecular Properties

Compound Name6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole
PubChem CID159168621
Molecular FormulaC38H41N13O4S2
Molecular Weight807.97 g/mol
Exact Mass807.28
IUPAC Name6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole
SMILESCS(=O)(=O)N1CCN(c2cc(-n3ncc4ccc(-c5cccnc5)cc43)ncn2)CC1.Cc1ccc2cnn(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1
InChIInChI=1S/C21H21N7O2S.C17H20N6O2S/c1-31(29,30)27-9-7-26(8-10-27)20-12-21(24-15-23-20)28-19-11-16(4-5-18(19)14-25-28)17-3-2-6-22-13-17;1-13-3-4-14-11-20-23(15(14)9-13)17-10-16(18-12-19-17)21-5-7-22(8-6-21)26(2,24)25/h2-6,11-15H,7-10H2,1H3;3-4,9-12H,5-8H2,1-2H3
InChIKeyKLJYDGQVKVVITG-UHFFFAOYSA-N
XLogP3.16
TPSA181.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.97
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole?
The IUPAC name of 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole (CID 159168621) is 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole.
What is the SMILES notation for 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole?
The canonical SMILES for 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole is CS(=O)(=O)N1CCN(c2cc(-n3ncc4ccc(-c5cccnc5)cc43)ncn2)CC1.Cc1ccc2cnn(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1.
What is the InChIKey of 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole?
The InChIKey is KLJYDGQVKVVITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S.C17H20N6O2S/c1-31(29,30)27-9-7-26(8-10-27)20-12-21(24-15-23-20)28-19-11-16(4-5-18(19)14-25-28)17-3-2-6-22-13-17;1-13-3-4-14-11-20-23(15(14)9-13)17-10-16(18-12-19-17)21-5-7-22(8-6-21)26(2,24)25/h2-6,11-15H,7-10H2,1H3;3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole?
6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole has a molecular weight of 807.97 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]indazole;1-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-ylindazole is sourced from PubChem (CID 159168621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).