5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide

C25H25N5O4S — CID 123847807

IUPAC5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide
SMILESCc1ncc(-c2ccc3nc(N)n(C4CCOCC4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C25H25N5O4S/c1-16-23(35(32,33)29-19-5-3-2-4-6-19)14-18(15-27-16)17-7-8-22-21(13-17)24(31)30(25(26)28-22)20-9-11-34-12-10-20/h2-8,13-15,20,29H,9-12H2,1H3,(H2,26,28)
InChIKeyBDNHONYXNNXQJA-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.50
Rot. Bonds5

About 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide

5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide (PubChem CID 123847807) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide
PubChem CID123847807
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide
SMILESCc1ncc(-c2ccc3nc(N)n(C4CCOCC4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C25H25N5O4S/c1-16-23(35(32,33)29-19-5-3-2-4-6-19)14-18(15-27-16)17-7-8-22-21(13-17)24(31)30(25(26)28-22)20-9-11-34-12-10-20/h2-8,13-15,20,29H,9-12H2,1H3,(H2,26,28)
InChIKeyBDNHONYXNNXQJA-UHFFFAOYSA-N
XLogP3.50
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide (CID 123847807) is 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide is Cc1ncc(-c2ccc3nc(N)n(C4CCOCC4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide?
The InChIKey is BDNHONYXNNXQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16-23(35(32,33)29-19-5-3-2-4-6-19)14-18(15-27-16)17-7-8-22-21(13-17)24(31)30(25(26)28-22)20-9-11-34-12-10-20/h2-8,13-15,20,29H,9-12H2,1H3,(H2,26,28).
What are the key properties of 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide?
5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide has a molecular weight of 491.57 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-(oxan-4-yl)-4-oxoquinazolin-6-yl]-2-methyl-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 123847807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).