ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate

C22H24FN5O3S — CID 4150021

IUPACethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C22H24FN5O3S/c1-3-31-17(29)12-24-21(30)19-14(2)18-20(25-13-26-22(18)32-19)28-10-8-27(9-11-28)16-7-5-4-6-15(16)23/h4-7,13H,3,8-12H2,1-2H3,(H,24,30)
InChIKeyLALNCWQDZZXVEE-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate

ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate (PubChem CID 4150021) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
PubChem CID4150021
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Nameethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C
InChIInChI=1S/C22H24FN5O3S/c1-3-31-17(29)12-24-21(30)19-14(2)18-20(25-13-26-22(18)32-19)28-10-8-27(9-11-28)16-7-5-4-6-15(16)23/h4-7,13H,3,8-12H2,1-2H3,(H,24,30)
InChIKeyLALNCWQDZZXVEE-UHFFFAOYSA-N
XLogP2.76
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate with MolForge

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Related Compounds

4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970117
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 4150030
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3386178
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022
N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344730
N-[(2-ethoxyphenyl)methyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344676
5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344725
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
N-(3-methoxypropyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4604042
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
5-methyl-4-(4-methylpiperazin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate (CID 4150021) is ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C.
What is the InChIKey of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The InChIKey is LALNCWQDZZXVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-3-31-17(29)12-24-21(30)19-14(2)18-20(25-13-26-22(18)32-19)28-10-8-27(9-11-28)16-7-5-4-6-15(16)23/h4-7,13H,3,8-12H2,1-2H3,(H,24,30).
What are the key properties of ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate has a molecular weight of 457.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate is sourced from PubChem (CID 4150021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).