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

C21H20N6OS — CID 10179373

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C21H20N6OS/c1-3-19(28)22-14-8-10-15(11-9-14)29-21-23-17-7-5-4-6-16(17)20(25-21)24-18-12-13(2)26-27-18/h4-12H,3H2,1-2H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyATUGFOWGVANOHQ-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.90
Rot. Bonds6

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide (PubChem CID 10179373) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide
PubChem CID10179373
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIInChI=1S/C21H20N6OS/c1-3-19(28)22-14-8-10-15(11-9-14)29-21-23-17-7-5-4-6-16(17)20(25-21)24-18-12-13(2)26-27-18/h4-12H,3H2,1-2H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyATUGFOWGVANOHQ-UHFFFAOYSA-N
XLogP4.90
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.90
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-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide (CID 10179373) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is ATUGFOWGVANOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-3-19(28)22-14-8-10-15(11-9-14)29-21-23-17-7-5-4-6-16(17)20(25-21)24-18-12-13(2)26-27-18/h4-12H,3H2,1-2H3,(H,22,28)(H2,23,24,25,26,27).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 404.50 g/mol, XLogP of 4.90, 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-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10179373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).