N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide

C23H27N7O3S — CID 10184396

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)CSc3ncccc3[N+](=O)[O-])CC2)nc2ccccc12
InChIInChI=1S/C23H27N7O3S/c1-29(2)21-17-6-3-4-7-18(17)27-23(28-21)26-16-11-9-15(10-12-16)25-20(31)14-34-22-19(30(32)33)8-5-13-24-22/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeySUJBAFPZBLSURJ-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.63
Rot. Bonds8

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 10184396) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID10184396
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)CSc3ncccc3[N+](=O)[O-])CC2)nc2ccccc12
InChIInChI=1S/C23H27N7O3S/c1-29(2)21-17-6-3-4-7-18(17)27-23(28-21)26-16-11-9-15(10-12-16)25-20(31)14-34-22-19(30(32)33)8-5-13-24-22/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeySUJBAFPZBLSURJ-UHFFFAOYSA-N
XLogP3.63
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide (CID 10184396) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide is CN(C)c1nc(NC2CCC(NC(=O)CSc3ncccc3[N+](=O)[O-])CC2)nc2ccccc12.
What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is SUJBAFPZBLSURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-29(2)21-17-6-3-4-7-18(17)27-23(28-21)26-16-11-9-15(10-12-16)25-20(31)14-34-22-19(30(32)33)8-5-13-24-22/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 481.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 10184396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).