N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide

C22H21N7O2S — CID 118227650

IUPACN-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCCc1nc(Nc2cc(-c3ccco3)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C22H21N7O2S/c1-2-18-24-21(25-19-12-16(28-29-19)17-4-3-11-31-17)27-22(26-18)32-15-9-7-14(8-10-15)23-20(30)13-5-6-13/h3-4,7-13H,2,5-6H2,1H3,(H,23,30)(H2,24,25,26,27,28,29)
InChIKeyORKJQLAWSZNVJU-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.66
Rot. Bonds8

About N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide

N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 118227650) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
PubChem CID118227650
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC NameN-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
SMILESCCc1nc(Nc2cc(-c3ccco3)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C22H21N7O2S/c1-2-18-24-21(25-19-12-16(28-29-19)17-4-3-11-31-17)27-22(26-18)32-15-9-7-14(8-10-15)23-20(30)13-5-6-13/h3-4,7-13H,2,5-6H2,1H3,(H,23,30)(H2,24,25,26,27,28,29)
InChIKeyORKJQLAWSZNVJU-UHFFFAOYSA-N
XLogP4.66
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 118227650) is N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is CCc1nc(Nc2cc(-c3ccco3)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1.
What is the InChIKey of N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?
The InChIKey is ORKJQLAWSZNVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2S/c1-2-18-24-21(25-19-12-16(28-29-19)17-4-3-11-31-17)27-22(26-18)32-15-9-7-14(8-10-15)23-20(30)13-5-6-13/h3-4,7-13H,2,5-6H2,1H3,(H,23,30)(H2,24,25,26,27,28,29).
What are the key properties of N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?
N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-ethyl-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 118227650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).