N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide

C21H20N6O3 — CID 57384873

IUPACN-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCO3)N=C(C)C(N)=N2)cn1
InChIInChI=1S/C21H20N6O3/c1-3-4-8-30-18-12-23-16(11-24-18)20(28)25-14-5-6-17-15(10-14)21(7-9-29-17)26-13(2)19(22)27-21/h5-6,10-12H,7-9H2,1-2H3,(H2,22,27)(H,25,28)
InChIKeyLGQYIGQUEVQRCI-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.90
Rot. Bonds4

About N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide

N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide (PubChem CID 57384873) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide
PubChem CID57384873
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCO3)N=C(C)C(N)=N2)cn1
InChIInChI=1S/C21H20N6O3/c1-3-4-8-30-18-12-23-16(11-24-18)20(28)25-14-5-6-17-15(10-14)21(7-9-29-17)26-13(2)19(22)27-21/h5-6,10-12H,7-9H2,1-2H3,(H2,22,27)(H,25,28)
InChIKeyLGQYIGQUEVQRCI-UHFFFAOYSA-N
XLogP1.90
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide (CID 57384873) is N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2ccc3c(c2)C2(CCO3)N=C(C)C(N)=N2)cn1.
What is the InChIKey of N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide?
The InChIKey is LGQYIGQUEVQRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-3-4-8-30-18-12-23-16(11-24-18)20(28)25-14-5-6-17-15(10-14)21(7-9-29-17)26-13(2)19(22)27-21/h5-6,10-12H,7-9H2,1-2H3,(H2,22,27)(H,25,28).
What are the key properties of N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide?
N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-5-but-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 57384873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).