ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

C19H26N6O3S — CID 71513438

IUPACethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)[C@@H]4CCCN4C)CC3)c12
InChIInChI=1S/C19H26N6O3S/c1-3-28-18(27)12-11-29-16-14(12)15(21-19(20)22-16)24-7-9-25(10-8-24)17(26)13-5-4-6-23(13)2/h11,13H,3-10H2,1-2H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyLMNRSWWGLLDQDC-ZDUSSCGKSA-N
MW418.52 g/mol
LogP1.19
Rot. Bonds4

About ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71513438) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID71513438
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Nameethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)[C@@H]4CCCN4C)CC3)c12
InChIInChI=1S/C19H26N6O3S/c1-3-28-18(27)12-11-29-16-14(12)15(21-19(20)22-16)24-7-9-25(10-8-24)17(26)13-5-4-6-23(13)2/h11,13H,3-10H2,1-2H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyLMNRSWWGLLDQDC-ZDUSSCGKSA-N
XLogP1.19
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 71513438) is ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)[C@@H]4CCCN4C)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LMNRSWWGLLDQDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-3-28-18(27)12-11-29-16-14(12)15(21-19(20)22-16)24-7-9-25(10-8-24)17(26)13-5-4-6-23(13)2/h11,13H,3-10H2,1-2H3,(H2,20,21,22)/t13-/m0/s1.
What are the key properties of ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71513438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).