[2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C20H20ClN5OS — CID 25068718

IUPAC[2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ncccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5OS/c21-16-4-2-14(3-5-16)18(27)17-15(13-28-19(17)22)12-25-8-10-26(11-9-25)20-23-6-1-7-24-20/h1-7,13H,8-12,22H2
InChIKeyFJHGONQMXVSBES-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.33
Rot. Bonds5

About [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068718) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068718
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name[2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ncccn3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5OS/c21-16-4-2-14(3-5-16)18(27)17-15(13-28-19(17)22)12-25-8-10-26(11-9-25)20-23-6-1-7-24-20/h1-7,13H,8-12,22H2
InChIKeyFJHGONQMXVSBES-UHFFFAOYSA-N
XLogP3.33
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1-thiophen-2-ylmethyl-1H-pyrimidin-4-one
CID 18470244
(2-Amino-4-((4-(pyridin-2-yl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068717
2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44369875
(2-Amino-5-pyrimidin-5-ylthiophen-3-yl)-(4-chlorophenyl)methanone
CID 46939633
[4-(5-Chlorothiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708988
[2-Amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068822
[2-Amino-4-[(4-pyridin-3-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25069101
7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492956
(4-Chlorophenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone
CID 44141938
1-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
CID 2820398
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 23107906
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66638751

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068718) is [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ncccn3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is FJHGONQMXVSBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c21-16-4-2-14(3-5-16)18(27)17-15(13-28-19(17)22)12-25-8-10-26(11-9-25)20-23-6-1-7-24-20/h1-7,13H,8-12,22H2.
What are the key properties of [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 413.93 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).