N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide

C27H24ClN5O3 — CID 78105292

About N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide

N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide (PubChem CID 78105292) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
• PubChem CID: 78105292
• Molecular Formula: C27H24ClN5O3
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
• SMILES: CC(C)(C)C#Cc1cc2c(cn1)Oc1ccc(NC(=O)c3ccc(Cl)cn3)cc1C21CCOC(N)=N1
• InChI: InChI=1S/C27H24ClN5O3/c1-26(2,3)9-8-17-12-20-23(15-30-17)36-22-7-5-18(32-24(34)21-6-4-16(28)14-31-21)13-19(22)27(20)10-11-35-25(29)33-27/h4-7,12-15H,10-11H2,1-3H3,(H2,29,33)(H,32,34)
• InChIKey: PCMVRZAZIZIPGV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

The IUPAC name of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide (CID 78105292) is N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

The canonical SMILES for N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide is CC(C)(C)C#Cc1cc2c(cn1)Oc1ccc(NC(=O)c3ccc(Cl)cn3)cc1C21CCOC(N)=N1.

What is the InChIKey of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

The InChIKey is PCMVRZAZIZIPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-26(2,3)9-8-17-12-20-23(15-30-17)36-22-7-5-18(32-24(34)21-6-4-16(28)14-31-21)13-19(22)27(20)10-11-35-25(29)33-27/h4-7,12-15H,10-11H2,1-3H3,(H2,29,33)(H,32,34).

What are the key properties of N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide?

N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-3'-(3,3-dimethylbut-1-ynyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 78105292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).