(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine

C29H25FN6O3S — CID 74221575

IUPAC(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
SMILESCOc1cnc2c(Nc3ccc4c(c3)[C@@]3(CCSC(N)=N3)c3cc(C5=CCOCC5)nc(F)c3O4)nccc2c1
InChIInChI=1S/C29H25FN6O3S/c1-37-19-12-17-4-8-32-27(24(17)33-15-19)34-18-2-3-23-20(13-18)29(7-11-40-28(31)36-29)21-14-22(16-5-9-38-10-6-16)35-26(30)25(21)39-23/h2-5,8,12-15H,6-7,9-11H2,1H3,(H2,31,36)(H,32,34)/t29-/m0/s1
InChIKeyXKYAUQJQOFEOCM-LJAQVGFWSA-N
MW556.62 g/mol
LogP5.52
Rot. Bonds4

About (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine

(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine (PubChem CID 74221575) has the molecular formula C29H25FN6O3S and a molecular weight of 556.62 g/mol. Its IUPAC name is (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine.

Molecular Properties

Compound Name(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
PubChem CID74221575
Molecular FormulaC29H25FN6O3S
Molecular Weight556.62 g/mol
Exact Mass556.17
IUPAC Name(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
SMILESCOc1cnc2c(Nc3ccc4c(c3)[C@@]3(CCSC(N)=N3)c3cc(C5=CCOCC5)nc(F)c3O4)nccc2c1
InChIInChI=1S/C29H25FN6O3S/c1-37-19-12-17-4-8-32-27(24(17)33-15-19)34-18-2-3-23-20(13-18)29(7-11-40-28(31)36-29)21-14-22(16-5-9-38-10-6-16)35-26(30)25(21)39-23/h2-5,8,12-15H,6-7,9-11H2,1H3,(H2,31,36)(H,32,34)/t29-/m0/s1
InChIKeyXKYAUQJQOFEOCM-LJAQVGFWSA-N
XLogP5.52
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine 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 (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
The IUPAC name of (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine (CID 74221575) is (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine.
What is the SMILES notation for (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
The canonical SMILES for (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine is COc1cnc2c(Nc3ccc4c(c3)[C@@]3(CCSC(N)=N3)c3cc(C5=CCOCC5)nc(F)c3O4)nccc2c1.
What is the InChIKey of (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
The InChIKey is XKYAUQJQOFEOCM-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25FN6O3S/c1-37-19-12-17-4-8-32-27(24(17)33-15-19)34-18-2-3-23-20(13-18)29(7-11-40-28(31)36-29)21-14-22(16-5-9-38-10-6-16)35-26(30)25(21)39-23/h2-5,8,12-15H,6-7,9-11H2,1H3,(H2,31,36)(H,32,34)/t29-/m0/s1.
What are the key properties of (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine has a molecular weight of 556.62 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine is sourced from PubChem (CID 74221575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).