4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

C19H20FN5O3S — CID 90398237

IUPAC4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(Oc2cc3c(-c4cc(N5CCS(=O)(=O)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C19H20FN5O3S/c1-19(2-3-19)28-16-8-12-14(9-13(16)20)23-24-18(12)15-10-17(22-11-21-15)25-4-6-29(26,27)7-5-25/h8-11H,2-7H2,1H3,(H,23,24)
InChIKeyMDKGNWNRCQBIGY-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.33
Rot. Bonds4

About 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 90398237) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID90398237
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(Oc2cc3c(-c4cc(N5CCS(=O)(=O)CC5)ncn4)n[nH]c3cc2F)CC1
InChIInChI=1S/C19H20FN5O3S/c1-19(2-3-19)28-16-8-12-14(9-13(16)20)23-24-18(12)15-10-17(22-11-21-15)25-4-6-29(26,27)7-5-25/h8-11H,2-7H2,1H3,(H,23,24)
InChIKeyMDKGNWNRCQBIGY-UHFFFAOYSA-N
XLogP2.33
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.33
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-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 90398237) is 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is CC1(Oc2cc3c(-c4cc(N5CCS(=O)(=O)CC5)ncn4)n[nH]c3cc2F)CC1.
What is the InChIKey of 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is MDKGNWNRCQBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-19(2-3-19)28-16-8-12-14(9-13(16)20)23-24-18(12)15-10-17(22-11-21-15)25-4-6-29(26,27)7-5-25/h8-11H,2-7H2,1H3,(H,23,24).
What are the key properties of 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 417.47 g/mol, XLogP of 2.33, 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-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 90398237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).