4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one

C23H32FN6O4S+ — CID 170616558

IUPAC4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one
SMILESCOC1=CC2NC=C(c3cc(F)nc(NCC4CCN(C)C(=O)C4)c3)N2C=[N+]1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C23H32FN6O4S/c1-23(2,3)35(32,33)30-14-29-17(13-26-20(29)11-22(30)34-5)16-9-18(24)27-19(10-16)25-12-15-6-7-28(4)21(31)8-15/h9-11,13-15,20,26H,6-8,12H2,1-5H3,(H,25,27)/q+1
InChIKeyWSMXNRWCQIRXLS-UHFFFAOYSA-N
MW507.61 g/mol
LogP1.70
Rot. Bonds6

About 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one

4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one (PubChem CID 170616558) has the molecular formula C23H32FN6O4S+ and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one
PubChem CID170616558
Molecular FormulaC23H32FN6O4S+
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Name4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one
SMILESCOC1=CC2NC=C(c3cc(F)nc(NCC4CCN(C)C(=O)C4)c3)N2C=[N+]1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C23H32FN6O4S/c1-23(2,3)35(32,33)30-14-29-17(13-26-20(29)11-22(30)34-5)16-9-18(24)27-19(10-16)25-12-15-6-7-28(4)21(31)8-15/h9-11,13-15,20,26H,6-8,12H2,1-5H3,(H,25,27)/q+1
InChIKeyWSMXNRWCQIRXLS-UHFFFAOYSA-N
XLogP1.70
TPSA106.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one 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 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one?
The IUPAC name of 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one (CID 170616558) is 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one.
What is the SMILES notation for 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one?
The canonical SMILES for 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one is COC1=CC2NC=C(c3cc(F)nc(NCC4CCN(C)C(=O)C4)c3)N2C=[N+]1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one?
The InChIKey is WSMXNRWCQIRXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN6O4S/c1-23(2,3)35(32,33)30-14-29-17(13-26-20(29)11-22(30)34-5)16-9-18(24)27-19(10-16)25-12-15-6-7-28(4)21(31)8-15/h9-11,13-15,20,26H,6-8,12H2,1-5H3,(H,25,27)/q+1.
What are the key properties of 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one?
4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one has a molecular weight of 507.61 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(6-tert-butylsulfonyl-7-methoxy-1,8a-dihydroimidazo[1,2-c]pyrimidin-6-ium-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 170616558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).