butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate

C20H31N5O2S — CID 175794607

IUPACbutyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C[C@H](C)Nc2nc(C)nc3c(C)csc23)CC1
InChIInChI=1S/C20H31N5O2S/c1-5-6-11-27-20(26)25-9-7-24(8-10-25)12-15(3)21-19-18-17(14(2)13-28-18)22-16(4)23-19/h13,15H,5-12H2,1-4H3,(H,21,22,23)/t15-/m0/s1
InChIKeyNSDNWGSMJPKQDD-HNNXBMFYSA-N
MW405.57 g/mol
LogP3.66
Rot. Bonds7

About butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate (PubChem CID 175794607) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate
PubChem CID175794607
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Namebutyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C[C@H](C)Nc2nc(C)nc3c(C)csc23)CC1
InChIInChI=1S/C20H31N5O2S/c1-5-6-11-27-20(26)25-9-7-24(8-10-25)12-15(3)21-19-18-17(14(2)13-28-18)22-16(4)23-19/h13,15H,5-12H2,1-4H3,(H,21,22,23)/t15-/m0/s1
InChIKeyNSDNWGSMJPKQDD-HNNXBMFYSA-N
XLogP3.66
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 174198437
butyl aziridine-1-carboxylate
CID 12641
tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate
CID 164579629
7-methyl-N-(1-morpholin-4-ylpropan-2-yl)thieno[3,2-d]pyrimidin-4-amine
CID 102686382
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
CID 108729541
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]piperazine-1-carboxylate
CID 154061271
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008
butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate (CID 175794607) is butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C[C@H](C)Nc2nc(C)nc3c(C)csc23)CC1.
What is the InChIKey of butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is NSDNWGSMJPKQDD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-5-6-11-27-20(26)25-9-7-24(8-10-25)12-15(3)21-19-18-17(14(2)13-28-18)22-16(4)23-19/h13,15H,5-12H2,1-4H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 405.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 175794607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).