4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

C21H24ClN7S — CID 59690043

IUPAC4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2cc(N)nc(Cl)n2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C21H24ClN7S/c1-13(2)17-12-28(19-11-18(23)26-20(22)27-19)9-10-29(17)21(30)25-16-7-3-6-15-14(16)5-4-8-24-15/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,25,30)(H2,23,26,27)
InChIKeyHKVLCBUWUMVOKX-UHFFFAOYSA-N
MW441.99 g/mol
LogP3.80
Rot. Bonds3

About 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (PubChem CID 59690043) has the molecular formula C21H24ClN7S and a molecular weight of 441.99 g/mol. Its IUPAC name is 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
PubChem CID59690043
Molecular FormulaC21H24ClN7S
Molecular Weight441.99 g/mol
Exact Mass441.15
IUPAC Name4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2cc(N)nc(Cl)n2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C21H24ClN7S/c1-13(2)17-12-28(19-11-18(23)26-20(22)27-19)9-10-29(17)21(30)25-16-7-3-6-15-14(16)5-4-8-24-15/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,25,30)(H2,23,26,27)
InChIKeyHKVLCBUWUMVOKX-UHFFFAOYSA-N
XLogP3.80
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (CID 59690043) is 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is CC(C)C1CN(c2cc(N)nc(Cl)n2)CCN1C(=S)Nc1cccc2ncccc12.
What is the InChIKey of 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The InChIKey is HKVLCBUWUMVOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7S/c1-13(2)17-12-28(19-11-18(23)26-20(22)27-19)9-10-29(17)21(30)25-16-7-3-6-15-14(16)5-4-8-24-15/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,25,30)(H2,23,26,27).
What are the key properties of 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide has a molecular weight of 441.99 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 59690043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).