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

C27H30N10O3S — CID 56661566

IUPACN-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)C(=O)N4CCN(C)CC4)cc23)n[nH]1
InChIInChI=1S/C27H30N10O3S/c1-16-13-22(33-32-16)30-23-21-14-19(29-25(39)26(40)36-11-9-35(2)10-12-36)15-37(21)34-27(31-23)41-20-7-5-18(6-8-20)28-24(38)17-3-4-17/h5-8,13-15,17H,3-4,9-12H2,1-2H3,(H,28,38)(H,29,39)(H2,30,31,32,33,34)
InChIKeySCMPDMAJYNSKMW-UHFFFAOYSA-N
MW574.67 g/mol
LogP2.72
Rot. Bonds7

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

N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 56661566) has the molecular formula C27H30N10O3S and a molecular weight of 574.67 g/mol. Its IUPAC name is N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID56661566
Molecular FormulaC27H30N10O3S
Molecular Weight574.67 g/mol
Exact Mass574.22
IUPAC NameN-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)C(=O)N4CCN(C)CC4)cc23)n[nH]1
InChIInChI=1S/C27H30N10O3S/c1-16-13-22(33-32-16)30-23-21-14-19(29-25(39)26(40)36-11-9-35(2)10-12-36)15-37(21)34-27(31-23)41-20-7-5-18(6-8-20)28-24(38)17-3-4-17/h5-8,13-15,17H,3-4,9-12H2,1-2H3,(H,28,38)(H,29,39)(H2,30,31,32,33,34)
InChIKeySCMPDMAJYNSKMW-UHFFFAOYSA-N
XLogP2.72
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 56661566) is N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)C(=O)N4CCN(C)CC4)cc23)n[nH]1.
What is the InChIKey of N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is SCMPDMAJYNSKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O3S/c1-16-13-22(33-32-16)30-23-21-14-19(29-25(39)26(40)36-11-9-35(2)10-12-36)15-37(21)34-27(31-23)41-20-7-5-18(6-8-20)28-24(38)17-3-4-17/h5-8,13-15,17H,3-4,9-12H2,1-2H3,(H,28,38)(H,29,39)(H2,30,31,32,33,34).
What are the key properties of N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 574.67 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 56661566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).