(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid

C30H31N5O4S — CID 44610759

IUPAC(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3C[C@@H](O)C[C@H]3C(=O)O)nc2s1
InChIInChI=1S/C30H31N5O4S/c1-2-23-17-24-26(31-30(32-27(24)40-23)35-18-22(36)16-25(35)29(38)39)33-12-14-34(15-13-33)28(37)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,17,22,25,36H,2,12-16,18H2,1H3,(H,38,39)/t22-,25-/m0/s1
InChIKeyBUKQVIJBXGVITH-DHLKQENFSA-N
MW557.68 g/mol
LogP3.91
Rot. Bonds6

About (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 44610759) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID44610759
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC Name(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3C[C@@H](O)C[C@H]3C(=O)O)nc2s1
InChIInChI=1S/C30H31N5O4S/c1-2-23-17-24-26(31-30(32-27(24)40-23)35-18-22(36)16-25(35)29(38)39)33-12-14-34(15-13-33)28(37)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,17,22,25,36H,2,12-16,18H2,1H3,(H,38,39)/t22-,25-/m0/s1
InChIKeyBUKQVIJBXGVITH-DHLKQENFSA-N
XLogP3.91
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(R)-biphenyl-4-yl(4-(2-(2,3-dihydroxypropylamino)-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11670815
3-(4-(4-(Biphenylcarbonyl)piperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-ylamino)propanoic acid
CID 11950159
3-(3-(4-(4-(Biphenylcarbonyl)piperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 11950687
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11955421
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487842
(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
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487817
Biphenyl-4-yl(4-(6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487841
1-[4-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 164611813
[4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164616092
[4-[4-(4-ethenylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164619463
[4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164624557

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 44610759) is (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3C[C@@H](O)C[C@H]3C(=O)O)nc2s1.
What is the InChIKey of (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BUKQVIJBXGVITH-DHLKQENFSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-2-23-17-24-26(31-30(32-27(24)40-23)35-18-22(36)16-25(35)29(38)39)33-12-14-34(15-13-33)28(37)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,17,22,25,36H,2,12-16,18H2,1H3,(H,38,39)/t22-,25-/m0/s1.
What are the key properties of (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 557.68 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44610759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).