N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C28H33N9O2S — CID 53340811

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CCN4CCCCC4)cc23)n[nH]1
InChIInChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-16-21(29-25(38)11-14-36-12-3-2-4-13-36)17-37(23)35-28(32-26)40-22-9-7-20(8-10-22)30-27(39)19-5-6-19/h7-10,15-17,19H,2-6,11-14H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35)
InChIKeyUNGUWAMCUZJLAS-UHFFFAOYSA-N
MW559.70 g/mol
LogP4.82
Rot. Bonds10

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 53340811) has the molecular formula C28H33N9O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID53340811
Molecular FormulaC28H33N9O2S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CCN4CCCCC4)cc23)n[nH]1
InChIInChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-16-21(29-25(38)11-14-36-12-3-2-4-13-36)17-37(23)35-28(32-26)40-22-9-7-20(8-10-22)30-27(39)19-5-6-19/h7-10,15-17,19H,2-6,11-14H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35)
InChIKeyUNGUWAMCUZJLAS-UHFFFAOYSA-N
XLogP4.82
TPSA132.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 53340811) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CCN4CCCCC4)cc23)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is UNGUWAMCUZJLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-16-21(29-25(38)11-14-36-12-3-2-4-13-36)17-37(23)35-28(32-26)40-22-9-7-20(8-10-22)30-27(39)19-5-6-19/h7-10,15-17,19H,2-6,11-14H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 559.70 g/mol, XLogP of 4.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-piperidin-1-ylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 53340811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).