N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide

C24H26N8O4S2 — CID 118339350

IUPACN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESCN1CCN(c2cc(/C=C3/SC(=O)NC3=O)nc(NCCNS(=O)(=O)c3cccc4cnccc34)n2)CC1
InChIInChI=1S/C24H26N8O4S2/c1-31-9-11-32(12-10-31)21-14-17(13-19-22(33)30-24(34)37-19)28-23(29-21)26-7-8-27-38(35,36)20-4-2-3-16-15-25-6-5-18(16)20/h2-6,13-15,27H,7-12H2,1H3,(H,26,28,29)(H,30,33,34)/b19-13+
InChIKeyFLNULZUIMWKGKB-CPNJWEJPSA-N
MW554.66 g/mol
LogP1.49
Rot. Bonds8

About N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide

N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 118339350) has the molecular formula C24H26N8O4S2 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide
PubChem CID118339350
Molecular FormulaC24H26N8O4S2
Molecular Weight554.66 g/mol
Exact Mass554.15
IUPAC NameN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESCN1CCN(c2cc(/C=C3/SC(=O)NC3=O)nc(NCCNS(=O)(=O)c3cccc4cnccc34)n2)CC1
InChIInChI=1S/C24H26N8O4S2/c1-31-9-11-32(12-10-31)21-14-17(13-19-22(33)30-24(34)37-19)28-23(29-21)26-7-8-27-38(35,36)20-4-2-3-16-15-25-6-5-18(16)20/h2-6,13-15,27H,7-12H2,1H3,(H,26,28,29)(H,30,33,34)/b19-13+
InChIKeyFLNULZUIMWKGKB-CPNJWEJPSA-N
XLogP1.49
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide (CID 118339350) is N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide is CN1CCN(c2cc(/C=C3/SC(=O)NC3=O)nc(NCCNS(=O)(=O)c3cccc4cnccc34)n2)CC1.
What is the InChIKey of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is FLNULZUIMWKGKB-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H26N8O4S2/c1-31-9-11-32(12-10-31)21-14-17(13-19-22(33)30-24(34)37-19)28-23(29-21)26-7-8-27-38(35,36)20-4-2-3-16-15-25-6-5-18(16)20/h2-6,13-15,27H,7-12H2,1H3,(H,26,28,29)(H,30,33,34)/b19-13+.
What are the key properties of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 554.66 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 118339350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).