7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline

C21H23N7O3S — CID 156635532

IUPAC7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline
SMILESCc1cc2ncn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1CCNS(=O)O
InChIInChI=1S/C21H23N7O3S/c1-13(2)27-12-23-26-20(27)17-5-4-6-19(25-17)28-11-22-18-9-14(3)15(7-8-24-32(30)31)10-16(18)21(28)29/h4-6,9-13,24H,7-8H2,1-3H3,(H,30,31)
InChIKeyQGNFMOZEPJWWQY-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.20
Rot. Bonds7

About 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline

7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline (PubChem CID 156635532) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline.

Molecular Properties

Compound Name7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline
PubChem CID156635532
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline
SMILESCc1cc2ncn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1CCNS(=O)O
InChIInChI=1S/C21H23N7O3S/c1-13(2)27-12-23-26-20(27)17-5-4-6-19(25-17)28-11-22-18-9-14(3)15(7-8-24-32(30)31)10-16(18)21(28)29/h4-6,9-13,24H,7-8H2,1-3H3,(H,30,31)
InChIKeyQGNFMOZEPJWWQY-UHFFFAOYSA-N
XLogP2.20
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline with MolForge

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Related Compounds

Hth-01-015
CID 78357766
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(dimethylamino)-4-(methylaminomethyl)-3H-isoindol-1-one
CID 157038858
N-[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]propyl]-5-ethyl-2-(methanesulfonamido)-N-methylbenzamide
CID 140311614
2-[6-[4-[(2S)-butan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-pyrrolidin-1-yl-3H-isoindol-1-one
CID 166627131
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 67523035
3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 145993521
US11345676, Example 10
CID 135347718
US11345676, Example 21
CID 135347906
US10450301, Example 27
CID 135387844
US10450301, Example 24
CID 135387901
US10450301, Example 20
CID 135388370
US10253018, Example 40
CID 138525711

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline?
The IUPAC name of 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline (CID 156635532) is 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline.
What is the SMILES notation for 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline?
The canonical SMILES for 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline is Cc1cc2ncn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1CCNS(=O)O.
What is the InChIKey of 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline?
The InChIKey is QGNFMOZEPJWWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-13(2)27-12-23-26-20(27)17-5-4-6-19(25-17)28-11-22-18-9-14(3)15(7-8-24-32(30)31)10-16(18)21(28)29/h4-6,9-13,24H,7-8H2,1-3H3,(H,30,31).
What are the key properties of 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline?
7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline has a molecular weight of 453.53 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-[2-(sulfinoamino)ethyl]quinazoline is sourced from PubChem (CID 156635532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).