[2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C27H31FN6O4S — CID 66940882

IUPAC[2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNc1nc(Nc2cccc(CCN3CCOCC3)c2)nc(-c2ccccc2C(=O)N2CCS(=O)(=O)CC2)c1F
InChIInChI=1S/C27H31FN6O4S/c28-23-24(21-6-1-2-7-22(21)26(35)34-12-16-39(36,37)17-13-34)31-27(32-25(23)29)30-20-5-3-4-19(18-20)8-9-33-10-14-38-15-11-33/h1-7,18H,8-17H2,(H3,29,30,31,32)
InChIKeyGJSHVMPCJCBVIB-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.35
Rot. Bonds7

About [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 66940882) has the molecular formula C27H31FN6O4S and a molecular weight of 554.65 g/mol. Its IUPAC name is [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID66940882
Molecular FormulaC27H31FN6O4S
Molecular Weight554.65 g/mol
Exact Mass554.21
IUPAC Name[2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNc1nc(Nc2cccc(CCN3CCOCC3)c2)nc(-c2ccccc2C(=O)N2CCS(=O)(=O)CC2)c1F
InChIInChI=1S/C27H31FN6O4S/c28-23-24(21-6-1-2-7-22(21)26(35)34-12-16-39(36,37)17-13-34)31-27(32-25(23)29)30-20-5-3-4-19(18-20)8-9-33-10-14-38-15-11-33/h1-7,18H,8-17H2,(H3,29,30,31,32)
InChIKeyGJSHVMPCJCBVIB-UHFFFAOYSA-N
XLogP2.35
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 66940882) is [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is Nc1nc(Nc2cccc(CCN3CCOCC3)c2)nc(-c2ccccc2C(=O)N2CCS(=O)(=O)CC2)c1F.
What is the InChIKey of [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is GJSHVMPCJCBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4S/c28-23-24(21-6-1-2-7-22(21)26(35)34-12-16-39(36,37)17-13-34)31-27(32-25(23)29)30-20-5-3-4-19(18-20)8-9-33-10-14-38-15-11-33/h1-7,18H,8-17H2,(H3,29,30,31,32).
What are the key properties of [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 554.65 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-amino-5-fluoro-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 66940882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).