acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

C29H42N8O4S — CID 158410224

IUPACacetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(=O)O.CC(=O)O.CC(C)C1CN(c2cc(NCCN(C)C)ncn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C25H34N8S.2C2H4O2/c1-18(2)22-16-32(24-15-23(28-17-29-24)27-11-12-31(3)4)13-14-33(22)25(34)30-21-9-5-8-20-19(21)7-6-10-26-20;2*1-2(3)4/h5-10,15,17-18,22H,11-14,16H2,1-4H3,(H,30,34)(H,27,28,29);2*1H3,(H,3,4)
InChIKeyGZFGEJGBIZMUHS-UHFFFAOYSA-N
MW598.77 g/mol
LogP3.72
Rot. Bonds7

About acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (PubChem CID 158410224) has the molecular formula C29H42N8O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Nameacetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
PubChem CID158410224
Molecular FormulaC29H42N8O4S
Molecular Weight598.77 g/mol
Exact Mass598.30
IUPAC Nameacetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(=O)O.CC(=O)O.CC(C)C1CN(c2cc(NCCN(C)C)ncn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C25H34N8S.2C2H4O2/c1-18(2)22-16-32(24-15-23(28-17-29-24)27-11-12-31(3)4)13-14-33(22)25(34)30-21-9-5-8-20-19(21)7-6-10-26-20;2*1-2(3)4/h5-10,15,17-18,22H,11-14,16H2,1-4H3,(H,30,34)(H,27,28,29);2*1H3,(H,3,4)
InChIKeyGZFGEJGBIZMUHS-UHFFFAOYSA-N
XLogP3.72
TPSA147.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The IUPAC name of acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (CID 158410224) is acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.
What is the SMILES notation for acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The canonical SMILES for acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is CC(=O)O.CC(=O)O.CC(C)C1CN(c2cc(NCCN(C)C)ncn2)CCN1C(=S)Nc1cccc2ncccc12.
What is the InChIKey of acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The InChIKey is GZFGEJGBIZMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8S.2C2H4O2/c1-18(2)22-16-32(24-15-23(28-17-29-24)27-11-12-31(3)4)13-14-33(22)25(34)30-21-9-5-8-20-19(21)7-6-10-26-20;2*1-2(3)4/h5-10,15,17-18,22H,11-14,16H2,1-4H3,(H,30,34)(H,27,28,29);2*1H3,(H,3,4).
What are the key properties of acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide has a molecular weight of 598.77 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 158410224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).