5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C31H32N8O2S — CID 154062229

IUPAC5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(-c2cc3ccccc3c(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)cn1
InChIInChI=1S/C31H32N8O2S/c1-38(2)28-8-7-22(18-34-28)25-15-21-5-3-4-6-24(21)26(36-25)19-32-17-20-10-13-39(14-11-20)30-33-12-9-23(35-30)16-27-29(40)37-31(41)42-27/h3-9,12,15-16,18,20,32H,10-11,13-14,17,19H2,1-2H3,(H,37,40,41)
InChIKeyPHPCSKWAKULIBC-UHFFFAOYSA-N
MW580.72 g/mol
LogP4.48
Rot. Bonds8

About 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062229) has the molecular formula C31H32N8O2S and a molecular weight of 580.72 g/mol. Its IUPAC name is 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154062229
Molecular FormulaC31H32N8O2S
Molecular Weight580.72 g/mol
Exact Mass580.24
IUPAC Name5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(-c2cc3ccccc3c(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)cn1
InChIInChI=1S/C31H32N8O2S/c1-38(2)28-8-7-22(18-34-28)25-15-21-5-3-4-6-24(21)26(36-25)19-32-17-20-10-13-39(14-11-20)30-33-12-9-23(35-30)16-27-29(40)37-31(41)42-27/h3-9,12,15-16,18,20,32H,10-11,13-14,17,19H2,1-2H3,(H,37,40,41)
InChIKeyPHPCSKWAKULIBC-UHFFFAOYSA-N
XLogP4.48
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)-N-(pyridin-4-yl)piperidine-4-carboxamide
CID 11592032
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)amide
CID 46900235
N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide
CID 51030833
(5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58313037
1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 141494019
N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 141494026
N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494027
N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494048
1-[(3R)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 141494057
N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 141494065
Tas-121
CID 71682991
(E)-4-(4-methylpiperazin-1-yl)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 134139534

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062229) is 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(-c2cc3ccccc3c(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)cn1.
What is the InChIKey of 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PHPCSKWAKULIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2S/c1-38(2)28-8-7-22(18-34-28)25-15-21-5-3-4-6-24(21)26(36-25)19-32-17-20-10-13-39(14-11-20)30-33-12-9-23(35-30)16-27-29(40)37-31(41)42-27/h3-9,12,15-16,18,20,32H,10-11,13-14,17,19H2,1-2H3,(H,37,40,41).
What are the key properties of 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 580.72 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[3-[6-(dimethylamino)-3-pyridinyl]isoquinolin-1-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).