3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

C21H25FN6O3S — CID 90398390

IUPAC3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4CCN(S(=O)(=O)C5CC5)CC4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C21H25FN6O3S/c1-13(2)31-19-9-15-17(10-16(19)22)25-26-21(15)18-11-20(24-12-23-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14H,3-8H2,1-2H3,(H,25,26)
InChIKeyPSFJANHCLNIUPE-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.56
Rot. Bonds6

About 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (PubChem CID 90398390) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
PubChem CID90398390
Molecular FormulaC21H25FN6O3S
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4CCN(S(=O)(=O)C5CC5)CC4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C21H25FN6O3S/c1-13(2)31-19-9-15-17(10-16(19)22)25-26-21(15)18-11-20(24-12-23-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14H,3-8H2,1-2H3,(H,25,26)
InChIKeyPSFJANHCLNIUPE-UHFFFAOYSA-N
XLogP2.56
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
CID 78323412
3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
CID 78324043
1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 165137199
7-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 90398694
2-amino-5-[1-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]ethyl]-3-methylcyclohexan-1-ol
CID 123892299
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 90398418
3-[6-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
CID 123709728
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 165137133
6-fluoro-3-[6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165138051
(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 90398069
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
CID 78321838
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 90398854

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (CID 90398390) is 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is CC(C)Oc1cc2c(-c3cc(N4CCN(S(=O)(=O)C5CC5)CC4)ncn3)n[nH]c2cc1F.
What is the InChIKey of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The InChIKey is PSFJANHCLNIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3S/c1-13(2)31-19-9-15-17(10-16(19)22)25-26-21(15)18-11-20(24-12-23-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole has a molecular weight of 460.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 90398390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).