1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C21H25N5O2S — CID 112839829

IUPAC1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCN(c3ncnc4sccc34)CC2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H25N5O2S/c1-4-5-15-17(14(3)27)13(2)24-18(15)21(28)26-9-7-25(8-10-26)19-16-6-11-29-20(16)23-12-22-19/h6,11-12,24H,4-5,7-10H2,1-3H3
InChIKeyPIKKVLQUVCMTTR-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 112839829) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID112839829
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCN(c3ncnc4sccc34)CC2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H25N5O2S/c1-4-5-15-17(14(3)27)13(2)24-18(15)21(28)26-9-7-25(8-10-26)19-16-6-11-29-20(16)23-12-22-19/h6,11-12,24H,4-5,7-10H2,1-3H3
InChIKeyPIKKVLQUVCMTTR-UHFFFAOYSA-N
XLogP3.45
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
1-[2-methyl-4-propyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 55824444
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
1-[5-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55828446
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119842616
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55825026
1-(4-butylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112839843
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813406

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 112839829) is 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCN(c3ncnc4sccc34)CC2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is PIKKVLQUVCMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-4-5-15-17(14(3)27)13(2)24-18(15)21(28)26-9-7-25(8-10-26)19-16-6-11-29-20(16)23-12-22-19/h6,11-12,24H,4-5,7-10H2,1-3H3.
What are the key properties of 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-propyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 112839829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).