3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide

C23H27FN6O2S — CID 90398067

IUPAC3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide
SMILESCC1(Oc2cc3c(-c4cc(N5CCN(C6CCS(=O)C6)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C23H27FN6O2S/c1-23(3-4-23)32-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-33(31)13-15/h10-12,14-15H,2-9,13H2,1H3,(H,27,28)
InChIKeyFXZZRUCJFKMWJN-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.73
Rot. Bonds5

About 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide

3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide (PubChem CID 90398067) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide.

Molecular Properties

Compound Name3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide
PubChem CID90398067
Molecular FormulaC23H27FN6O2S
Molecular Weight470.57 g/mol
Exact Mass470.19
IUPAC Name3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide
SMILESCC1(Oc2cc3c(-c4cc(N5CCN(C6CCS(=O)C6)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C23H27FN6O2S/c1-23(3-4-23)32-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-33(31)13-15/h10-12,14-15H,2-9,13H2,1H3,(H,27,28)
InChIKeyFXZZRUCJFKMWJN-UHFFFAOYSA-N
XLogP2.73
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide?
The IUPAC name of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide (CID 90398067) is 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide.
What is the SMILES notation for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide?
The canonical SMILES for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide is CC1(Oc2cc3c(-c4cc(N5CCN(C6CCS(=O)C6)CC5)ncn4)n[nH]c3cc2F)CC1.
What is the InChIKey of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide?
The InChIKey is FXZZRUCJFKMWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-23(3-4-23)32-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-33(31)13-15/h10-12,14-15H,2-9,13H2,1H3,(H,27,28).
What are the key properties of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide?
3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide has a molecular weight of 470.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1-oxide is sourced from PubChem (CID 90398067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).