N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide

C26H25FN4O2S2 — CID 68945221

IUPACN-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide
SMILESCc1nc(NC2CC2)c2cc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4cccs4)c3)ccc2n1
InChIInChI=1S/C26H25FN4O2S2/c1-16-28-24-11-5-18(14-22(24)26(29-16)30-20-6-7-20)17-4-10-23(27)19(13-17)15-31(21-8-9-21)35(32,33)25-3-2-12-34-25/h2-5,10-14,20-21H,6-9,15H2,1H3,(H,28,29,30)
InChIKeyFWFCQMRJYNKAHO-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.73
Rot. Bonds8

About N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide

N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide (PubChem CID 68945221) has the molecular formula C26H25FN4O2S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide
PubChem CID68945221
Molecular FormulaC26H25FN4O2S2
Molecular Weight508.64 g/mol
Exact Mass508.14
IUPAC NameN-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide
SMILESCc1nc(NC2CC2)c2cc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4cccs4)c3)ccc2n1
InChIInChI=1S/C26H25FN4O2S2/c1-16-28-24-11-5-18(14-22(24)26(29-16)30-20-6-7-20)17-4-10-23(27)19(13-17)15-31(21-8-9-21)35(32,33)25-3-2-12-34-25/h2-5,10-14,20-21H,6-9,15H2,1H3,(H,28,29,30)
InChIKeyFWFCQMRJYNKAHO-UHFFFAOYSA-N
XLogP5.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide (CID 68945221) is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide is Cc1nc(NC2CC2)c2cc(-c3ccc(F)c(CN(C4CC4)S(=O)(=O)c4cccs4)c3)ccc2n1.
What is the InChIKey of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide?
The InChIKey is FWFCQMRJYNKAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S2/c1-16-28-24-11-5-18(14-22(24)26(29-16)30-20-6-7-20)17-4-10-23(27)19(13-17)15-31(21-8-9-21)35(32,33)25-3-2-12-34-25/h2-5,10-14,20-21H,6-9,15H2,1H3,(H,28,29,30).
What are the key properties of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide?
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 508.64 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 68945221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).