2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C20H16F2N6OS — CID 4301486

IUPAC2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(Nc3ccc(F)c(F)c3)c3ccccc3n2)n[nH]1
InChIInChI=1S/C20H16F2N6OS/c1-11-8-17(28-27-11)25-18(29)10-30-20-24-16-5-3-2-4-13(16)19(26-20)23-12-6-7-14(21)15(22)9-12/h2-9H,10H2,1H3,(H,23,24,26)(H2,25,27,28,29)
InChIKeyUSSIVMAHIOVXBB-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.41
Rot. Bonds6

About 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 4301486) has the molecular formula C20H16F2N6OS and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID4301486
Molecular FormulaC20H16F2N6OS
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Name2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc(Nc3ccc(F)c(F)c3)c3ccccc3n2)n[nH]1
InChIInChI=1S/C20H16F2N6OS/c1-11-8-17(28-27-11)25-18(29)10-30-20-24-16-5-3-2-4-13(16)19(26-20)23-12-6-7-14(21)15(22)9-12/h2-9H,10H2,1H3,(H,23,24,26)(H2,25,27,28,29)
InChIKeyUSSIVMAHIOVXBB-UHFFFAOYSA-N
XLogP4.41
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 4301486) is 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc(Nc3ccc(F)c(F)c3)c3ccccc3n2)n[nH]1.
What is the InChIKey of 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is USSIVMAHIOVXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6OS/c1-11-8-17(28-27-11)25-18(29)10-30-20-24-16-5-3-2-4-13(16)19(26-20)23-12-6-7-14(21)15(22)9-12/h2-9H,10H2,1H3,(H,23,24,26)(H2,25,27,28,29).
What are the key properties of 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 426.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 4301486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).