N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide

C22H20N6OS — CID 10112611

IUPACN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C22H20N6OS/c1-13(29)23-15-8-10-16(11-9-15)30-22-24-18-5-3-2-4-17(18)21(26-22)25-20-12-19(27-28-20)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyZLLVQOSTXBHAIP-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.08
Rot. Bonds6

About N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide (PubChem CID 10112611) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
PubChem CID10112611
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC NameN-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C22H20N6OS/c1-13(29)23-15-8-10-16(11-9-15)30-22-24-18-5-3-2-4-17(18)21(26-22)25-20-12-19(27-28-20)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyZLLVQOSTXBHAIP-UHFFFAOYSA-N
XLogP5.08
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide (CID 10112611) is N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is ZLLVQOSTXBHAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-13(29)23-15-8-10-16(11-9-15)30-22-24-18-5-3-2-4-17(18)21(26-22)25-20-12-19(27-28-20)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28).
What are the key properties of N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 416.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 10112611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).