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

C30H27FN6O3S — CID 123513602

IUPAC3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
SMILESCCOc1cnc2c(Nc3ccc4c(c3)C3(CCSC(N)=N3)c3cc(C5=CCCOC5)nc(F)c3O4)nccc2c1
InChIInChI=1S/C30H27FN6O3S/c1-2-39-20-12-17-7-9-33-28(25(17)34-15-20)35-19-5-6-24-21(13-19)30(8-11-41-29(32)37-30)22-14-23(18-4-3-10-38-16-18)36-27(31)26(22)40-24/h4-7,9,12-15H,2-3,8,10-11,16H2,1H3,(H2,32,37)(H,33,35)
InChIKeySIUBVPJWYVSGOR-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.91
Rot. Bonds5

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

3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine (PubChem CID 123513602) has the molecular formula C30H27FN6O3S and a molecular weight of 570.65 g/mol. Its IUPAC name is 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine.

Molecular Properties

Compound Name3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
PubChem CID123513602
Molecular FormulaC30H27FN6O3S
Molecular Weight570.65 g/mol
Exact Mass570.18
IUPAC Name3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
SMILESCCOc1cnc2c(Nc3ccc4c(c3)C3(CCSC(N)=N3)c3cc(C5=CCCOC5)nc(F)c3O4)nccc2c1
InChIInChI=1S/C30H27FN6O3S/c1-2-39-20-12-17-7-9-33-28(25(17)34-15-20)35-19-5-6-24-21(13-19)30(8-11-41-29(32)37-30)22-14-23(18-4-3-10-38-16-18)36-27(31)26(22)40-24/h4-7,9,12-15H,2-3,8,10-11,16H2,1H3,(H2,32,37)(H,33,35)
InChIKeySIUBVPJWYVSGOR-UHFFFAOYSA-N
XLogP5.91
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
The IUPAC name of 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine (CID 123513602) is 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine.
What is the SMILES notation for 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
The canonical SMILES for 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine is CCOc1cnc2c(Nc3ccc4c(c3)C3(CCSC(N)=N3)c3cc(C5=CCCOC5)nc(F)c3O4)nccc2c1.
What is the InChIKey of 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
The InChIKey is SIUBVPJWYVSGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3S/c1-2-39-20-12-17-7-9-33-28(25(17)34-15-20)35-19-5-6-24-21(13-19)30(8-11-41-29(32)37-30)22-14-23(18-4-3-10-38-16-18)36-27(31)26(22)40-24/h4-7,9,12-15H,2-3,8,10-11,16H2,1H3,(H2,32,37)(H,33,35).
What are the key properties of 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine?
3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine has a molecular weight of 570.65 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3,6-dihydro-2H-pyran-5-yl)-7-N'-(3-ethoxy-1,7-naphthyridin-8-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine is sourced from PubChem (CID 123513602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).