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

C22H20N6OS — CID 10180161

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C22H20N6OS/c1-13-12-19(28-27-13)25-20-17-4-2-3-5-18(17)24-22(26-20)30-16-10-8-15(9-11-16)23-21(29)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyXLXSRNTZHMLTMP-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.90
Rot. Bonds6

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10180161) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10180161
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C22H20N6OS/c1-13-12-19(28-27-13)25-20-17-4-2-3-5-18(17)24-22(26-20)30-16-10-8-15(9-11-16)23-21(29)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28)
InChIKeyXLXSRNTZHMLTMP-UHFFFAOYSA-N
XLogP4.90
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
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]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10180161) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is XLXSRNTZHMLTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-13-12-19(28-27-13)25-20-17-4-2-3-5-18(17)24-22(26-20)30-16-10-8-15(9-11-16)23-21(29)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-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 416.51 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]cyclopropanecarboxamide is sourced from PubChem (CID 10180161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).