(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C22H28BrN5O2S — CID 25172241

IUPAC(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Br)s4)[C@@H]4CCCN4)CC3)c21
InChIInChI=1S/C22H28BrN5O2S/c1-13-11-15(29)20-18(13)21(26-12-25-20)27-7-9-28(10-8-27)22(30)19(14-3-2-6-24-14)16-4-5-17(23)31-16/h4-5,12-15,19,24,29H,2-3,6-11H2,1H3/t13-,14+,15-,19-/m1/s1
InChIKeyUZDZFNQDPRZUQA-NXEZDXNNSA-N
MW506.47 g/mol
LogP3.03
Rot. Bonds4

About (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 25172241) has the molecular formula C22H28BrN5O2S and a molecular weight of 506.47 g/mol. Its IUPAC name is (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID25172241
Molecular FormulaC22H28BrN5O2S
Molecular Weight506.47 g/mol
Exact Mass505.11
IUPAC Name(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Br)s4)[C@@H]4CCCN4)CC3)c21
InChIInChI=1S/C22H28BrN5O2S/c1-13-11-15(29)20-18(13)21(26-12-25-20)27-7-9-28(10-8-27)22(30)19(14-3-2-6-24-14)16-4-5-17(23)31-16/h4-5,12-15,19,24,29H,2-3,6-11H2,1H3/t13-,14+,15-,19-/m1/s1
InChIKeyUZDZFNQDPRZUQA-NXEZDXNNSA-N
XLogP3.03
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 25172241) is (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Br)s4)[C@@H]4CCCN4)CC3)c21.
What is the InChIKey of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is UZDZFNQDPRZUQA-NXEZDXNNSA-N. The full InChI is InChI=1S/C22H28BrN5O2S/c1-13-11-15(29)20-18(13)21(26-12-25-20)27-7-9-28(10-8-27)22(30)19(14-3-2-6-24-14)16-4-5-17(23)31-16/h4-5,12-15,19,24,29H,2-3,6-11H2,1H3/t13-,14+,15-,19-/m1/s1.
What are the key properties of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 506.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 25172241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).