(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide

C31H33N7O3S — CID 44610760

IUPAC(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3[C@@H](C(N)=O)CC[C@H]3C(N)=O)nc2s1
InChIInChI=1S/C31H33N7O3S/c1-2-22-18-23-28(34-31(35-29(23)42-22)38-24(26(32)39)12-13-25(38)27(33)40)36-14-16-37(17-15-36)30(41)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,24-25H,2,12-17H2,1H3,(H2,32,39)(H2,33,40)/t24-,25+
InChIKeyKONORTRVEOTYPQ-PLQXJYEYSA-N
MW583.72 g/mol
LogP3.19
Rot. Bonds7

About (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide

(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide (PubChem CID 44610760) has the molecular formula C31H33N7O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide.

Molecular Properties

Compound Name(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide
PubChem CID44610760
Molecular FormulaC31H33N7O3S
Molecular Weight583.72 g/mol
Exact Mass583.24
IUPAC Name(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3[C@@H](C(N)=O)CC[C@H]3C(N)=O)nc2s1
InChIInChI=1S/C31H33N7O3S/c1-2-22-18-23-28(34-31(35-29(23)42-22)38-24(26(32)39)12-13-25(38)27(33)40)36-14-16-37(17-15-36)30(41)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,24-25H,2,12-17H2,1H3,(H2,32,39)(H2,33,40)/t24-,25+
InChIKeyKONORTRVEOTYPQ-PLQXJYEYSA-N
XLogP3.19
TPSA138.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.72
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide?
The IUPAC name of (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide (CID 44610760) is (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide.
What is the SMILES notation for (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide?
The canonical SMILES for (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3[C@@H](C(N)=O)CC[C@H]3C(N)=O)nc2s1.
What is the InChIKey of (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide?
The InChIKey is KONORTRVEOTYPQ-PLQXJYEYSA-N. The full InChI is InChI=1S/C31H33N7O3S/c1-2-22-18-23-28(34-31(35-29(23)42-22)38-24(26(32)39)12-13-25(38)27(33)40)36-14-16-37(17-15-36)30(41)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,18,24-25H,2,12-17H2,1H3,(H2,32,39)(H2,33,40)/t24-,25+.
What are the key properties of (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide?
(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide has a molecular weight of 583.72 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide is sourced from PubChem (CID 44610760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).