2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile

C25H29N3O2 — CID 145213641

IUPAC2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile
SMILESCCCC(C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2cccc2)cc1)C1CCCO1
InChIInChI=1S/C25H29N3O2/c1-3-7-20(22-8-6-15-29-22)23-17(2)30-25(27)21(16-26)24(23)18-9-11-19(12-10-18)28-13-4-5-14-28/h4-5,9-14,20,22,24H,3,6-8,15,27H2,1-2H3
InChIKeyJJYNPNWLGZTLQE-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.15
Rot. Bonds6

About 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile

2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile (PubChem CID 145213641) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile
PubChem CID145213641
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile
SMILESCCCC(C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2cccc2)cc1)C1CCCO1
InChIInChI=1S/C25H29N3O2/c1-3-7-20(22-8-6-15-29-22)23-17(2)30-25(27)21(16-26)24(23)18-9-11-19(12-10-18)28-13-4-5-14-28/h4-5,9-14,20,22,24H,3,6-8,15,27H2,1-2H3
InChIKeyJJYNPNWLGZTLQE-UHFFFAOYSA-N
XLogP5.15
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile (CID 145213641) is 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile is CCCC(C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2cccc2)cc1)C1CCCO1.
What is the InChIKey of 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile?
The InChIKey is JJYNPNWLGZTLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-7-20(22-8-6-15-29-22)23-17(2)30-25(27)21(16-26)24(23)18-9-11-19(12-10-18)28-13-4-5-14-28/h4-5,9-14,20,22,24H,3,6-8,15,27H2,1-2H3.
What are the key properties of 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile?
2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile has a molecular weight of 403.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-5-[1-(oxolan-2-yl)butyl]-4-(4-pyrrol-1-ylphenyl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 145213641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).