4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

C18H20FN5O3S — CID 90398671

IUPAC4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Oc1cc2c(-c3cc(N4CCS(=O)(=O)CC4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C18H20FN5O3S/c1-11(2)27-16-7-12-14(8-13(16)19)22-23-18(12)15-9-17(21-10-20-15)24-3-5-28(25,26)6-4-24/h7-11H,3-6H2,1-2H3,(H,22,23)
InChIKeyCQGUNIVBOKXSHF-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.18
Rot. Bonds4

About 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 90398671) has the molecular formula C18H20FN5O3S and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID90398671
Molecular FormulaC18H20FN5O3S
Molecular Weight405.46 g/mol
Exact Mass405.13
IUPAC Name4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Oc1cc2c(-c3cc(N4CCS(=O)(=O)CC4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C18H20FN5O3S/c1-11(2)27-16-7-12-14(8-13(16)19)22-23-18(12)15-9-17(21-10-20-15)24-3-5-28(25,26)6-4-24/h7-11H,3-6H2,1-2H3,(H,22,23)
InChIKeyCQGUNIVBOKXSHF-UHFFFAOYSA-N
XLogP2.18
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 90398671) is 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is CC(C)Oc1cc2c(-c3cc(N4CCS(=O)(=O)CC4)ncn3)n[nH]c2cc1F.
What is the InChIKey of 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is CQGUNIVBOKXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3S/c1-11(2)27-16-7-12-14(8-13(16)19)22-23-18(12)15-9-17(21-10-20-15)24-3-5-28(25,26)6-4-24/h7-11H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 405.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-fluoro-5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 90398671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).