N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C28H29FN6O3S — CID 50905717

IUPACN-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(N2CCS(=O)(=O)CC2)cnc1N1CCOCC1
InChIInChI=1S/C28H29FN6O3S/c1-19-26(22-6-5-20(29)16-24(22)32-27(19)23-4-2-3-7-30-23)33-25-17-21(34-10-14-39(36,37)15-11-34)18-31-28(25)35-8-12-38-13-9-35/h2-7,16-18H,8-15H2,1H3,(H,32,33)
InChIKeyOEOCPODVWRUIDZ-UHFFFAOYSA-N
MW548.64 g/mol
LogP3.95
Rot. Bonds5

About N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 50905717) has the molecular formula C28H29FN6O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID50905717
Molecular FormulaC28H29FN6O3S
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC NameN-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(N2CCS(=O)(=O)CC2)cnc1N1CCOCC1
InChIInChI=1S/C28H29FN6O3S/c1-19-26(22-6-5-20(29)16-24(22)32-27(19)23-4-2-3-7-30-23)33-25-17-21(34-10-14-39(36,37)15-11-34)18-31-28(25)35-8-12-38-13-9-35/h2-7,16-18H,8-15H2,1H3,(H,32,33)
InChIKeyOEOCPODVWRUIDZ-UHFFFAOYSA-N
XLogP3.95
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 50905717) is N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(N2CCS(=O)(=O)CC2)cnc1N1CCOCC1.
What is the InChIKey of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is OEOCPODVWRUIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3S/c1-19-26(22-6-5-20(29)16-24(22)32-27(19)23-4-2-3-7-30-23)33-25-17-21(34-10-14-39(36,37)15-11-34)18-31-28(25)35-8-12-38-13-9-35/h2-7,16-18H,8-15H2,1H3,(H,32,33).
What are the key properties of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 548.64 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 50905717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).