7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane

C23H35N5O3S — CID 145274840

IUPAC7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane
SMILESCC.CCCCOc1cc2ncnc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H29N5O3S.C2H6/c1-7-8-9-29-17-11-16-15(10-18(17)30(27,28)21(4,5)6)20(23-12-22-16)24-19-13(2)14(3)25-26-19;1-2/h10-12H,7-9H2,1-6H3,(H2,22,23,24,25,26);1-2H3
InChIKeyMBYQGFRYAZYFQR-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.49
Rot. Bonds7

About 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane

7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane (PubChem CID 145274840) has the molecular formula C23H35N5O3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane.

Molecular Properties

Compound Name7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane
PubChem CID145274840
Molecular FormulaC23H35N5O3S
Molecular Weight461.63 g/mol
Exact Mass461.25
IUPAC Name7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane
SMILESCC.CCCCOc1cc2ncnc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H29N5O3S.C2H6/c1-7-8-9-29-17-11-16-15(10-18(17)30(27,28)21(4,5)6)20(23-12-22-16)24-19-13(2)14(3)25-26-19;1-2/h10-12H,7-9H2,1-6H3,(H2,22,23,24,25,26);1-2H3
InChIKeyMBYQGFRYAZYFQR-UHFFFAOYSA-N
XLogP5.49
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]-7-methoxyquinazolin-6-yl]sulfonylethanol
CID 71259308
1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride
CID 138557009
tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 138579132
2-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 126696118
tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 138556976
2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol
CID 155185929
N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 89410811
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl hydrogen sulfate
CID 155558771
5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 126695967
6-tert-butylsulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 145386526
methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 126718859
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrochloride
CID 127255891

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane?
The IUPAC name of 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane (CID 145274840) is 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane.
What is the SMILES notation for 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane?
The canonical SMILES for 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane is CC.CCCCOc1cc2ncnc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane?
The InChIKey is MBYQGFRYAZYFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S.C2H6/c1-7-8-9-29-17-11-16-15(10-18(17)30(27,28)21(4,5)6)20(23-12-22-16)24-19-13(2)14(3)25-26-19;1-2/h10-12H,7-9H2,1-6H3,(H2,22,23,24,25,26);1-2H3.
What are the key properties of 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane?
7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane has a molecular weight of 461.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-6-tert-butylsulfonyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)quinazolin-4-amine;ethane is sourced from PubChem (CID 145274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).