3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine

C25H23ClFN5O2S — CID 126531397

IUPAC3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCS(=O)(=O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C25H23ClFN5O2S/c1-16(19-4-2-3-5-22(19)27)31-24-20-12-17(6-7-23(20)28-15-21(24)26)18-13-29-25(30-14-18)32-8-10-35(33,34)11-9-32/h2-7,12-16H,8-11H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyWPAUVOWBCWKNRC-MRXNPFEDSA-N
MW512.01 g/mol
LogP4.89
Rot. Bonds5

About 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine

3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine (PubChem CID 126531397) has the molecular formula C25H23ClFN5O2S and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
PubChem CID126531397
Molecular FormulaC25H23ClFN5O2S
Molecular Weight512.01 g/mol
Exact Mass511.12
IUPAC Name3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCS(=O)(=O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C25H23ClFN5O2S/c1-16(19-4-2-3-5-22(19)27)31-24-20-12-17(6-7-23(20)28-15-21(24)26)18-13-29-25(30-14-18)32-8-10-35(33,34)11-9-32/h2-7,12-16H,8-11H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeyWPAUVOWBCWKNRC-MRXNPFEDSA-N
XLogP4.89
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
The IUPAC name of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine (CID 126531397) is 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine.
What is the SMILES notation for 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
The canonical SMILES for 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCS(=O)(=O)CC4)nc3)cc12)c1ccccc1F.
What is the InChIKey of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
The InChIKey is WPAUVOWBCWKNRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23ClFN5O2S/c1-16(19-4-2-3-5-22(19)27)31-24-20-12-17(6-7-23(20)28-15-21(24)26)18-13-29-25(30-14-18)32-8-10-35(33,34)11-9-32/h2-7,12-16H,8-11H2,1H3,(H,28,31)/t16-/m1/s1.
What are the key properties of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine has a molecular weight of 512.01 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine is sourced from PubChem (CID 126531397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).