N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine

C23H22N6O2S — CID 129033196

IUPACN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine
SMILESO=S1(=O)CCN(c2ccc(CNc3nccc(-c4ccc5ncccc5c4)n3)cn2)CC1
InChIInChI=1S/C23H22N6O2S/c30-32(31)12-10-29(11-13-32)22-6-3-17(15-26-22)16-27-23-25-9-7-21(28-23)19-4-5-20-18(14-19)2-1-8-24-20/h1-9,14-15H,10-13,16H2,(H,25,27,28)
InChIKeyUDCZPACSNXZLQV-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.93
Rot. Bonds5

About N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine

N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine (PubChem CID 129033196) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine
PubChem CID129033196
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine
SMILESO=S1(=O)CCN(c2ccc(CNc3nccc(-c4ccc5ncccc5c4)n3)cn2)CC1
InChIInChI=1S/C23H22N6O2S/c30-32(31)12-10-29(11-13-32)22-6-3-17(15-26-22)16-27-23-25-9-7-21(28-23)19-4-5-20-18(14-19)2-1-8-24-20/h1-9,14-15H,10-13,16H2,(H,25,27,28)
InChIKeyUDCZPACSNXZLQV-UHFFFAOYSA-N
XLogP2.93
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine?
The IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine (CID 129033196) is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine.
What is the SMILES notation for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine?
The canonical SMILES for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine is O=S1(=O)CCN(c2ccc(CNc3nccc(-c4ccc5ncccc5c4)n3)cn2)CC1.
What is the InChIKey of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine?
The InChIKey is UDCZPACSNXZLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c30-32(31)12-10-29(11-13-32)22-6-3-17(15-26-22)16-27-23-25-9-7-21(28-23)19-4-5-20-18(14-19)2-1-8-24-20/h1-9,14-15H,10-13,16H2,(H,25,27,28).
What are the key properties of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine?
N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine has a molecular weight of 446.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine is sourced from PubChem (CID 129033196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).