N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine

C23H21FN6O2S — CID 129033149

IUPACN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine
SMILESO=S1(=O)CCN(c2ccc(CNc3ncnc(-c4ccc5ncccc5c4)c3F)cn2)CC1
InChIInChI=1S/C23H21FN6O2S/c24-21-22(18-4-5-19-17(12-18)2-1-7-25-19)28-15-29-23(21)27-14-16-3-6-20(26-13-16)30-8-10-33(31,32)11-9-30/h1-7,12-13,15H,8-11,14H2,(H,27,28,29)
InChIKeyKIMQCMGJDRPHNZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.07
Rot. Bonds5

About N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine

N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine (PubChem CID 129033149) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine
PubChem CID129033149
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine
SMILESO=S1(=O)CCN(c2ccc(CNc3ncnc(-c4ccc5ncccc5c4)c3F)cn2)CC1
InChIInChI=1S/C23H21FN6O2S/c24-21-22(18-4-5-19-17(12-18)2-1-7-25-19)28-15-29-23(21)27-14-16-3-6-20(26-13-16)30-8-10-33(31,32)11-9-30/h1-7,12-13,15H,8-11,14H2,(H,27,28,29)
InChIKeyKIMQCMGJDRPHNZ-UHFFFAOYSA-N
XLogP3.07
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.07
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]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine?
The IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine (CID 129033149) is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine.
What is the SMILES notation for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine?
The canonical SMILES for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine is O=S1(=O)CCN(c2ccc(CNc3ncnc(-c4ccc5ncccc5c4)c3F)cn2)CC1.
What is the InChIKey of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine?
The InChIKey is KIMQCMGJDRPHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c24-21-22(18-4-5-19-17(12-18)2-1-7-25-19)28-15-29-23(21)27-14-16-3-6-20(26-13-16)30-8-10-33(31,32)11-9-30/h1-7,12-13,15H,8-11,14H2,(H,27,28,29).
What are the key properties of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine?
N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine has a molecular weight of 464.53 g/mol, XLogP of 3.07, 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]-5-fluoro-6-quinolin-6-ylpyrimidin-4-amine is sourced from PubChem (CID 129033149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).