3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol

C21H20N6O2S — CID 52950026

IUPAC3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol
SMILESO=S1CCN(c2nc(Nc3ccc4[nH]ncc4c3)cc(-c3cccc(O)c3)n2)CC1
InChIInChI=1S/C21H20N6O2S/c28-17-3-1-2-14(11-17)19-12-20(23-16-4-5-18-15(10-16)13-22-26-18)25-21(24-19)27-6-8-30(29)9-7-27/h1-5,10-13,28H,6-9H2,(H,22,26)(H,23,24,25)
InChIKeyJTPBHGZGJHBQPK-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.04
Rot. Bonds4

About 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol

3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol (PubChem CID 52950026) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol
PubChem CID52950026
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol
SMILESO=S1CCN(c2nc(Nc3ccc4[nH]ncc4c3)cc(-c3cccc(O)c3)n2)CC1
InChIInChI=1S/C21H20N6O2S/c28-17-3-1-2-14(11-17)19-12-20(23-16-4-5-18-15(10-16)13-22-26-18)25-21(24-19)27-6-8-30(29)9-7-27/h1-5,10-13,28H,6-9H2,(H,22,26)(H,23,24,25)
InChIKeyJTPBHGZGJHBQPK-UHFFFAOYSA-N
XLogP3.04
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol?
The IUPAC name of 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol (CID 52950026) is 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol is O=S1CCN(c2nc(Nc3ccc4[nH]ncc4c3)cc(-c3cccc(O)c3)n2)CC1.
What is the InChIKey of 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol?
The InChIKey is JTPBHGZGJHBQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c28-17-3-1-2-14(11-17)19-12-20(23-16-4-5-18-15(10-16)13-22-26-18)25-21(24-19)27-6-8-30(29)9-7-27/h1-5,10-13,28H,6-9H2,(H,22,26)(H,23,24,25).
What are the key properties of 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol?
3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol has a molecular weight of 420.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1H-indazol-5-ylamino)-2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]phenol is sourced from PubChem (CID 52950026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).