N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide

C20H17N7O3S — CID 10137836

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C20H17N7O3S/c1-11-9-18(26-25-11)23-19-16-8-5-14(27(29)30)10-17(16)22-20(24-19)31-15-6-3-13(4-7-15)21-12(2)28/h3-10H,1-2H3,(H,21,28)(H2,22,23,24,25,26)
InChIKeyYBHYZASVIWTVAJ-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.42
Rot. Bonds6

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide (PubChem CID 10137836) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
PubChem CID10137836
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccc([N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C20H17N7O3S/c1-11-9-18(26-25-11)23-19-16-8-5-14(27(29)30)10-17(16)22-20(24-19)31-15-6-3-13(4-7-15)21-12(2)28/h3-10H,1-2H3,(H,21,28)(H2,22,23,24,25,26)
InChIKeyYBHYZASVIWTVAJ-UHFFFAOYSA-N
XLogP4.42
TPSA138.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
CID 10200408
N-[4-[4-[(2-methylpyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide
CID 18765141
N-[4-[4-(dimethylamino)-5-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363388
N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 135752524
N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635404
methyl 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzoate
CID 10222050
N-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625474
N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363249
N-[4-[4-(4-aminopiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635358
2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 134363308
N-[4-[5-ethoxy-4-(4-hydroxypiperidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122635366
N-[2-[[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-propylamino]ethyl]-2-methylpropanamide
CID 122635149

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide (CID 10137836) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccc([N+](=O)[O-])cc3n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is YBHYZASVIWTVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-11-9-18(26-25-11)23-19-16-8-5-14(27(29)30)10-17(16)22-20(24-19)31-15-6-3-13(4-7-15)21-12(2)28/h3-10H,1-2H3,(H,21,28)(H2,22,23,24,25,26).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-nitroquinazolin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 10137836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).